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

Formula:C29H30N5OClS Mutagenic:none Tumorigenic:none Reproductive Effective:none 11-benzyl-5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-4-cyclohexyl-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.
MolName11-benzyl-5-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-4-cyclohexyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
MolecularFormulaC29H30N5OClS
SmilesO=C1N(C2CCCCC2)C(N/N=C\c(cc2)ccc2Cl)=Nc2c1c(CCN(Cc1ccccc1)C1)c1s2
InChIInChI=1S/C29H30ClN5OS/c30-22-13-11-20(12-14-22)17-31-33-29-32-27-26(28(36)35(29)23-9-5-2-6-10-23)24-15-16-34(19-25(24)37-27)18-21-7-3-1-4-8-21/h1,3-4,7-8,11-14,17,23H,2,5-6,9-10,15-16,18-19H2,(H,32,33)
InChIKFYEIICHFZXXKKZ-UHFFFAOYSA-N
TotalMolweight532.11
Molweight532.11
MonoisotopicMass531.185957
CLogP6.1984
CLogS-7.608
H Acceptors6
H Donors1
TotalSurfaceArea397.52
Relative PSA0.18862
PolarSurfaceArea88.54
Druglikeness2.6035
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsimine/hydrazone of aldehyde
Shape Index0.54054
Fragments1
Non HAtoms37
NonCHAtoms8
Electronegative Atoms8
Rotatable Bond5
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms17
Sp3Atoms11
Symmetricatoms6
Amides1
Amines1
AlkylAmines1
BasicNitrogens2
StereoCon

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