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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)-pyridin-4-ylmethylideneamino]benzamide

Formula:C24H18N4O3S 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)-pyridin-4-ylmethylideneamino]benzamide is 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)-pyridin-4-ylmethylideneamino]benzamide
MolecularFormulaC24H18N4O3S
SmilesO=C(c1ccc(CN(c2c(c3ccc4)c4ccc2)S3(=O)=O)cc1)N/N=C\c1ccncc1
InChIInChI=1S/C24H18N4O3S/c29-24(27-26-15-17-11-13-25-14-12-17)20-9-7-18(8-10-20)16-28-21-5-1-3-19-4-2-6-22(23(19)21)32(28,30)31/h1-15H,16H2,(H,27,29)
InChIKYYOGARDPCVCTET-UHFFFAOYSA-N
TotalMolweight442.498
Molweight442.498
MonoisotopicMass442.109961
CLogP3.7957
CLogS-6.212
H Acceptors7
H Donors1
TotalSurfaceArea319.25
Relative PSA0.2478
PolarSurfaceArea100.11
Druglikeness0.72012
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.5625
Fragments1
Non HAtoms32
NonCHAtoms8
Electronegative Atoms8
Rotatable Bond5
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms2
Symmetricatoms5
Amides1
Aromatic Nitrogens1
StereoCon

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