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Compound 154
  CheckMol                        TMF02:r0:m0
MF=C27H37N3O7S MW=547.67
 38 41  0  5  1               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -1.2864   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -1.2864   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.7553   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    0.7671   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6199    0.0236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    2.2659   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727    0.0354   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2746    2.2777   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6317   -1.4634   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317    3.0330   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    0.8025   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5609    3.0330   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3454   -2.1951   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417   -2.1951   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435    4.5436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417    2.3013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473    2.3131   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2517   -1.4398   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9535   -3.6821   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1337    3.0802   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2635    0.0708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2635   -4.4138   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9771    0.8261   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5734    0.8261   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2753   -5.9008   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5734   -3.6585   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.8834    0.0944   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5853   -6.6325   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -7.8834   -4.3902   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.2642    0.7199   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0486   -1.3808   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8952   -5.8772   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -10.2791   -0.3776   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0313    2.0299   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5238   -1.6758   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6599    0.2478   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5065    1.7348   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8 02  0  1  0  0
  5  9 01  0  1  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12 01  0  1  0  0
  9 13 02  0  1  0  0
 10 14  1  1  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18 02  0  1  0  0
 15 19  1  6  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26 02  0  1  0  0
 23 27 01  0  1  0  0
 28 25  1  1  0  0  0
 26 29 01  0  1  0  0
 27 30 02  0  1  0  0
 28 31  1  0  1  0  0
 28 32  1  0  1  0  0
 29 33 02  0  1  0  0
 31 34  1  0  2  0  0
 31 35  1  1  1  0  0
 32 36  1  0  1  0  0
 34 37  1  1  1  0  0
 35 38  1  0  1  0  0
 13 18 01  0  1  0  0
 30 33 01  0  1  0  0
 34 36  1  0  1  0  0
 37 38  1  0  1  0  0
M  END

Darunavir

₹ 0.00 0.00

Chemical Name - Darunavir
Mol Weight - 547.671
Smiles - CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(O[C@@H]1[C@H](CCO2)[C@H]2OC1)=O)O)S(c(cc1)ccc1N)(=O)=O

Property Name	Property Value
Mol Name	Darunavir
Molweight	547.671
Monoisotopic Mass	547.235222
Clogp	2.237
Clogs	-3.96
H Acceptors	10
H Donors	3
Total Surface Area	401.06
Relative Psa	0.28674
Polar Surface Area	148.8
Druglikeness	-12.814
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.44737
Molecular Flexibility	0.52086
Molecular Complexity	0.84556
Fragments	1
Non H Atoms	38
Non Ch Atoms	11
Electronegative Atoms	11
Stereo Centers	5
Rotatable Bonds	11
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	19
Symmetric Atoms	6
Amides	2
Amines	1
Aromatic Amines	1
Smiles	CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(O[C@@H]1[C@H](CCO2)[C@H]2OC1)=O)O)S(c(cc1)ccc1N)(=O)=O
InChIKey	InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25
InChI	CJBJHOAVZSMMDJ-BONDPLATSA-N

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Darunavir