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C18H12N4O7S2 | Cheminformatics
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(E)-3-(3-nitrophenyl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide

Molecular Formula : C18H12N4O7S2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-3-(3-nitrophenyl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide is not a drug-like molecule.

MolName : (E)-3-(3-nitrophenyl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]prop-2-enamide

MolecularFormula : C18H12N4O7S2

Smiles : [O-][N+](c(cc1)ccc1S(c1cnc(NC(/C=C/c2cc([N+]([O-])=O)ccc2)=O)s1)(=O)=O)=O

InChI : InChI=1S/C18H12N4O7S2/c23-16(9-4-12-2-1-3-14(10-12)22(26)27)20-18-19-11-17(30-18)31(28,29)15-7-5-13(6-8-15)21(24)25/h1-11H,(H,19,20,23)

InChIK : SZPKZWOZPAEYMK-UHFFFAOYSA-N

TotalMolweight : 460.446

Molweight : 460.446

MonoisotopicMass : 460.014741

CLogP : 1.8283

CLogS : -5.704

H Acceptors : 11

H Donors : 1

TotalSurfaceArea : 319.11

Relative PSA : 0.45517

PolarSurfaceArea : 204.39

Druglikeness : -8.7074

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; limit! thiazol-2-ylamine

Shape Index : 0.6129

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 13

Electronegative Atoms : 13

Rotatable Bond : 7

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 3

Symmetricatoms : 3

Amides : 1

Aromatic Nitrogens : 1

AcidicOxygens : 2

StereoCon :

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