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3-(hydroxymethyl)-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:C30H28N2O5S Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-(hydroxymethyl)-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-(hydroxymethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(2-phenylsulfanylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC30H28N2O5S
SmilesOCC(C(C1C(N2CCSc3ccccc3)=O)C2=O)(C(O)=O)NC1c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C30H28N2O5S/c33-19-30(29(36)37)25-24(27(34)32(28(25)35)17-18-38-23-9-5-2-6-10-23)26(31-30)22-15-13-21(14-16-22)12-11-20-7-3-1-4-8-20/h1-16,24-26,31,33H,17-19H2,(H,36,37)
InChIKQRNJKWYCHFQKCL-UHFFFAOYSA-N
TotalMolweight528.627
Molweight528.627
MonoisotopicMass528.171893
CLogP0.9453
CLogS-4.805
H Acceptors7
H Donors3
TotalSurfaceArea386.67
Relative PSA0.25298
PolarSurfaceArea132.24
Druglikeness4.7865
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.55263
Fragments1
Non HAtoms38
NonCHAtoms8
Electronegative Atoms8
StereoCenters4
Rotatable Bond9
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms11
Symmetricatoms6
Amides1
Amines1
AlkylAmines1
BasicNitrogens1
AcidicOxygens1
StereoConunknown chirality

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