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4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]benzamide

Formula:C32H25N3O4S Mutagenic:high Tumorigenic:high Reproductive Effective:none 4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]benzamide is not a drug-like molecule.
MolName4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]benzamide
MolecularFormulaC32H25N3O4S
SmilesO=C(c1ccc(CN(c2c(c3ccc4)c4ccc2)S3(=O)=O)cc1)N/N=C\c1cc(OCc2ccccc2)ccc1
InChIInChI=1S/C32H25N3O4S/c36-32(34-33-20-25-9-4-12-28(19-25)39-22-24-7-2-1-3-8-24)27-17-15-23(16-18-27)21-35-29-13-5-10-26-11-6-14-30(31(26)29)40(35,37)38/h1-20H,21-22H2,(H,34,36)
InChIKCQOBIJPSUPDQGS-UHFFFAOYSA-N
TotalMolweight547.634
Molweight547.634
MonoisotopicMass547.156577
CLogP6.1447
CLogS-8.348
H Acceptors7
H Donors1
TotalSurfaceArea404.01
Relative PSA0.19341
PolarSurfaceArea96.45
Druglikeness-4.5288
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.575
Fragments1
Non HAtoms40
NonCHAtoms8
Electronegative Atoms8
Rotatable Bond8
Rings Closures6
Small Rings6
Aromatic Rings5
Aromatic Atoms28
Sp3Atoms4
Symmetricatoms5
Amides1
StereoCon

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