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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)-(2-nitrophenyl)methylideneamino]benzamide

Formula:C25H18N4O5S 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)-(2-nitrophenyl)methylideneamino]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)-(2-nitrophenyl)methylideneamino]benzamide
MolecularFormulaC25H18N4O5S
Smiles[O-][N+](c1c(/C=N\NC(c2ccc(CN(c3c(c4ccc5)c5ccc3)S4(=O)=O)cc2)=O)cccc1)=O
InChIInChI=1S/C25H18N4O5S/c30-25(27-26-15-20-5-1-2-8-21(20)29(31)32)19-13-11-17(12-14-19)16-28-22-9-3-6-18-7-4-10-23(24(18)22)35(28,33)34/h1-15H,16H2,(H,27,30)
InChIKTZHXYDKNDMPVPY-UHFFFAOYSA-N
TotalMolweight486.507
Molweight486.507
MonoisotopicMass486.099791
CLogP3.875
CLogS-7.467
H Acceptors9
H Donors1
TotalSurfaceArea344.16
Relative PSA0.28638
PolarSurfaceArea133.04
Druglikeness-6.2171
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.51429
Fragments1
Non HAtoms35
NonCHAtoms10
Electronegative Atoms10
Rotatable Bond6
Rings Closures5
Small Rings5
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms3
Symmetricatoms3
Amides1
AcidicOxygens1
StereoCon

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