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(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]prop-2-enamide

Formula:C35H24N6O3S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none (Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]prop-2-enamide is not a drug-like molecule.
MolName(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]prop-2-enamide
MolecularFormulaC35H24N6O3S2
SmilesN#C/C(/C(Nc(sc1c2CCCC1)c2C#N)=O)=C/c(cc(cc1)[N+]([O-])=O)c1Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C35H24N6O3S2/c36-20-25(33(42)40-34-28(21-37)27-13-7-8-14-32(27)45-34)17-24-18-26(41(43)44)15-16-31(24)46-35-38-29(22-9-3-1-4-10-22)19-30(39-35)23-11-5-2-6-12-23/h1-6,9-12,15-19H,7-8,13-14H2,(H,40,42)
InChIKJXTNPJGLHMOEBA-UHFFFAOYSA-N
TotalMolweight640.747
Molweight640.747
MonoisotopicMass640.135129
CLogP7.1157
CLogS-10.362
H Acceptors9
H Donors1
TotalSurfaceArea485.8
Relative PSA0.29195
PolarSurfaceArea201.82
Druglikeness-10.23
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionstwice activated DB; aromatic nitro
Shape Index0.41304
Fragments1
Non HAtoms46
NonCHAtoms11
Electronegative Atoms11
Rotatable Bond8
Rings Closures6
Small Rings6
Aromatic Rings5
Aromatic Atoms29
Sp3Atoms6
Symmetricatoms10
Amides1
Aromatic Nitrogens2
AcidicOxygens1
StereoCon

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