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3-(1H-indol-3-ylmethyl)-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:C38H33N3O4S Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-(1H-indol-3-ylmethyl)-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-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(2-phenylsulfanylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC38H33N3O4S
SmilesOC(C(Cc1c[nH]c2c1cccc2)(C(C1C(N2CCSc3ccccc3)=O)C2=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O
InChIInChI=1S/C38H33N3O4S/c42-35-32-33(36(43)41(35)21-22-46-29-11-5-2-6-12-29)38(37(44)45,23-28-24-39-31-14-8-7-13-30(28)31)40-34(32)27-19-17-26(18-20-27)16-15-25-9-3-1-4-10-25/h1-20,24,32-34,39-40H,21-23H2,(H,44,45)
InChIKQYQOSKMRMNMUDG-UHFFFAOYSA-N
TotalMolweight627.763
Molweight627.763
MonoisotopicMass627.219177
CLogP3.3533
CLogS-6.972
H Acceptors7
H Donors3
TotalSurfaceArea464.25
Relative PSA0.21262
PolarSurfaceArea127.8
Druglikeness3.9636
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.45652
Fragments1
Non HAtoms46
NonCHAtoms8
Electronegative Atoms8
StereoCenters4
Rotatable Bond10
Rings Closures7
Small Rings7
Aromatic Rings5
Aromatic Atoms27
Sp3Atoms10
Symmetricatoms6
Amides1
Amines1
AlkylAmines1
Aromatic Nitrogens1
BasicNitrogens1
AcidicOxygens1
StereoConunknown chirality

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