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-oxocyclohexylidene)amino]benzamide
Formula:C24H21N3O4S
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-oxocyclohexylidene)amino]benzamide is a drug-like molecule.
| MolName | 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-oxocyclohexylidene)amino]benzamide |
| MolecularFormula | C24H21N3O4S |
| Smiles | O=C(c1ccc(CN(c2c(c3ccc4)c4ccc2)S3(=O)=O)cc1)N/N=C(/CCC1)\CC1=O |
| InChI | InChI=1S/C24H21N3O4S/c28-20-7-3-6-19(14-20)25-26-24(29)18-12-10-16(11-13-18)15-27-21-8-1-4-17-5-2-9-22(23(17)21)32(27,30)31/h1-2,4-5,8-13H,3,6-7,14-15H2,(H,26,29) |
| InChIK | ISDNZHWIUCSBKJ-UHFFFAOYSA-N |
| TotalMolweight | 447.514 |
| Molweight | 447.514 |
| MonoisotopicMass | 447.125277 |
| CLogP | 3.8389 |
| CLogS | -6.521 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 318.23 |
| Relative PSA | 0.2551 |
| PolarSurfaceArea | 104.29 |
| Druglikeness | -4.1929 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - 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-oxocyclohexylidene)amino]benzamide | 2 - 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-oxocyclohexylidene)amino]benzamide
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