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4-[6,13,15-trioxo-9-[(E)-2-phenylethenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid

Formula:C25H24N2O5S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 4-[6,13,15-trioxo-9-[(E)-2-phenylethenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid is a drug-like molecule.
MolName4-[6,13,15-trioxo-9-[(E)-2-phenylethenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
MolecularFormulaC25H24N2O5S2
SmilesOC(CCCN(C(C(C(C1)C2C3/C=C/c4ccccc4)C4C1C2SC(N1)=C3SC1=O)=O)C4=O)=O
InChIInChI=1S/C25H24N2O5S2/c28-16(29)7-4-10-27-23(30)18-14-11-15(19(18)24(27)31)20-17(14)13(9-8-12-5-2-1-3-6-12)21-22(33-20)26-25(32)34-21/h1-3,5-6,8-9,13-15,17-20H,4,7,10-11H2,(H,26,32)(H,28,29)
InChIKUAJPZFQBOLUYDE-UHFFFAOYSA-N
TotalMolweight496.607
Molweight496.607
MonoisotopicMass496.112663
CLogP3.1691
CLogS-5.556
H Acceptors7
H Donors2
TotalSurfaceArea331.81
Relative PSA0.34734
PolarSurfaceArea154.38
Druglikeness4.8768
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritanthigh
Nasty Functions
Shape Index0.5
Fragments1
Non HAtoms34
NonCHAtoms9
Electronegative Atoms9
StereoCenters7
Rotatable Bond6
Rings Closures6
Small Rings7
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms14
Symmetricatoms2
Amides2
AcidicOxygens1
StereoConunknown chirality

Request More Details | 4-[6,13,15-trioxo-9-[(E)-2-phenylethenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid


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