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4,11-dibenzyl-5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

Formula:C30H26N5OClS Mutagenic:none Tumorigenic:none Reproductive Effective:none 4,11-dibenzyl-5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is not a drug-like molecule.
MolName4,11-dibenzyl-5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
MolecularFormulaC30H26N5OClS
SmilesO=C1N(Cc2ccccc2)C(N/N=C\c(cc2)ccc2Cl)=Nc2c1c(CCN(Cc1ccccc1)C1)c1s2
InChIInChI=1S/C30H26ClN5OS/c31-24-13-11-21(12-14-24)17-32-34-30-33-28-27(29(37)36(30)19-23-9-5-2-6-10-23)25-15-16-35(20-26(25)38-28)18-22-7-3-1-4-8-22/h1-14,17H,15-16,18-20H2,(H,33,34)
InChIKLIBJBPQBPUHWSU-UHFFFAOYSA-N
TotalMolweight540.089
Molweight540.089
MonoisotopicMass539.154657
CLogP6.0608
CLogS-7.357
H Acceptors6
H Donors1
TotalSurfaceArea403.24
Relative PSA0.18594
PolarSurfaceArea88.54
Druglikeness8.0776
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsimine/hydrazone of aldehyde
Shape Index0.52632
Fragments1
Non HAtoms38
NonCHAtoms8
Electronegative Atoms8
Rotatable Bond6
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms23
Sp3Atoms6
Symmetricatoms6
Amides1
Amines1
AlkylAmines1
BasicNitrogens2
StereoCon

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