Compound 36
  CheckMol                        TMF02:r0:m0
MF=C16H18N6O7S2 MW=470.47
 31 33  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568   -1.2889   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331   -1.2889   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    0.7568   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    0.7568   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6250    0.0236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    2.2585   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    2.6487    0.1537   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6369   -1.4662   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    0.7804   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    2.5777   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.4139    3.3818   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.9443   -1.3007   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    1.2770   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2501    0.0473   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.3345    4.0203   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.8632    4.8244   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.9376   -2.4004   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987   -0.9814   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210   -2.2940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5626    0.8159   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2619   -1.4426   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    2.3176    5.1437   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.1166   -3.7484   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8751    0.0828   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5744   -2.1757   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -9.1877    0.8514   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8870   -1.4071   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -6.5863   -3.6656   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5002    0.1182   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2974   -4.4106   -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
  5  7 01  0  1  0  0
  5  8 02  0  1  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11 01  0  2  0  0
  7 12 01  0  1  0  0
  8 13  1  0  0  0  0
  8 14 01  0  1  0  0
 10 15  1  0  0  0  0
 11 16 01  0  1  0  0
 12 17 02  0  1  0  0
 13 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 15 21 02  0  1  0  0
 15 22 01  0  1  0  0
 16 23 02  0  1  0  0
 20 24  1  0  0  0  0
 21 25 01  0  1  0  0
 22 26 02  0  1  0  0
 25 27  1  0  0  0  0
 25 28 02  0  1  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 11 14 02  0  1  0  0
 17 23 01  0  1  0  0
 26 28 01  0  1  0  0
M  END

2D Structure

Sulfosulfuron

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Chemical Name - Sulfosulfuron
Mol Weight - 470.486
Smiles - CCS(c(nc1n2cccc1)c2S(NC(Nc1nc(OC)cc(OC)n1)=O)(=O)=O)(=O)=O

Property Name	Property Value
Mol Name	Sulfosulfuron
Molweight	470.486
Monoisotopic Mass	470.067839
Clogp	0.2848
Clogs	-4.946
H Acceptors	13
H Donors	2
Total Surface Area	322.92
Relative Psa	0.47684
Polar Surface Area	187.71
Druglikeness	5.5385
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.45161
Molecular Flexibility	0.50738
Molecular Complexity	0.92897
Fragments	1
Non H Atoms	31
Non Ch Atoms	15
Electronegative Atoms	15
Rotatable Bonds	6
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	15
Sp3 Atoms	8
Symmetric Atoms	6
Amides	2
Aromatic Nitrogens	4
Smiles	CCS(c(nc1n2cccc1)c2S(NC(Nc1nc(OC)cc(OC)n1)=O)(=O)=O)(=O)=O
InChIKey	InChI=1S/C16H18N6O7S2/c1-4-30(24,25)13-14(22-8-6-5-7-10(22)17-13)31(26,27)21-16(23)20-15-18-11(28-2)9-12(19-15)29-3/h5-9H,4H2,1-3H3,(H2,18,19,20,21,23)
InChI	RBSXHDIPCIWOMG-UHFFFAOYSA-N

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1 — Sulfosulfuron | 2 — Sulfosulfuron