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3-(carboxymethyl)-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:C31H28N2O6S Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-(carboxymethyl)-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-(carboxymethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(2-phenylsulfanylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC31H28N2O6S
SmilesOC(CC(C(C1C(N2CCSc3ccccc3)=O)C2=O)(C(O)=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O
InChIInChI=1S/C31H28N2O6S/c34-24(35)19-31(30(38)39)26-25(28(36)33(29(26)37)17-18-40-23-9-5-2-6-10-23)27(32-31)22-15-13-21(14-16-22)12-11-20-7-3-1-4-8-20/h1-16,25-27,32H,17-19H2,(H,34,35)(H,38,39)
InChIKMCANKYGFWHRCLF-UHFFFAOYSA-N
TotalMolweight556.637
Molweight556.637
MonoisotopicMass556.166808
CLogP1.0501
CLogS-5.057
H Acceptors8
H Donors3
TotalSurfaceArea404.42
Relative PSA0.27412
PolarSurfaceArea149.31
Druglikeness4.2912
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.525
Fragments1
Non HAtoms40
NonCHAtoms9
Electronegative Atoms9
StereoCenters4
Rotatable Bond10
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms11
Symmetricatoms6
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens2
StereoConunknown chirality

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