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3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(2-phenylsulfanylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

Formula:C36H31N3O6S Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(2-phenylsulfanylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is not a drug-like molecule.
MolName3-[(4-nitrophenyl)methyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(2-phenylsulfanylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC36H31N3O6S
Smiles[O-][N+](c1ccc(CC(C(C2C(N3CCSc4ccccc4)=O)C3=O)(C(O)=O)NC2c2ccc(/C=C/c3ccccc3)cc2)cc1)=O
InChIInChI=1S/C36H31N3O6S/c40-33-30-31(34(41)38(33)21-22-46-29-9-5-2-6-10-29)36(35(42)43,23-26-15-19-28(20-16-26)39(44)45)37-32(30)27-17-13-25(14-18-27)12-11-24-7-3-1-4-8-24/h1-20,30-32,37H,21-23H2,(H,42,43)
InChIKHASWFUYHKIKJBF-UHFFFAOYSA-N
TotalMolweight633.723
Molweight633.723
MonoisotopicMass633.193357
CLogP2.3923
CLogS-6.907
H Acceptors9
H Donors2
TotalSurfaceArea463.75
Relative PSA0.24828
PolarSurfaceArea157.83
Druglikeness-1.1301
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.45652
Fragments1
Non HAtoms46
NonCHAtoms10
Electronegative Atoms10
StereoCenters4
Rotatable Bond11
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms24
Sp3Atoms11
Symmetricatoms8
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens2
StereoConunknown chirality

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