N-[(Z)-benzylideneamino]-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]benzamide
Formula:C25H19N3O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-benzylideneamino]-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]benzamide is a drug-like molecule.
| MolName | N-[(Z)-benzylideneamino]-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]benzamide |
| MolecularFormula | C25H19N3O3S |
| Smiles | O=C(c1ccc(CN(c2c(c3ccc4)c4ccc2)S3(=O)=O)cc1)N/N=C\c1ccccc1 |
| InChI | InChI=1S/C25H19N3O3S/c29-25(27-26-16-18-6-2-1-3-7-18)21-14-12-19(13-15-21)17-28-22-10-4-8-20-9-5-11-23(24(20)22)32(28,30)31/h1-16H,17H2,(H,27,29) |
| InChIK | QAGIWTGTMJSDJB-UHFFFAOYSA-N |
| TotalMolweight | 441.51 |
| Molweight | 441.51 |
| MonoisotopicMass | 441.114712 |
| CLogP | 4.7966 |
| CLogS | -7.007 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 320.49 |
| Relative PSA | 0.21261 |
| PolarSurfaceArea | 87.22 |
| Druglikeness | 0.84224 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-benzylideneamino]-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]benzamide | 2 - N-[(Z)-benzylideneamino]-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]benzamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off