[4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] benzoate
Formula:C21H17N3O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] benzoate is not a drug-like molecule.
| MolName | [4-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] benzoate |
| MolecularFormula | C21H17N3O2S |
| Smiles | O=C(c1ccccc1)Oc1ccc(/C=N\NC(Nc2ccccc2)=S)cc1 |
| InChI | InChI=1S/C21H17N3O2S/c25-20(17-7-3-1-4-8-17)26-19-13-11-16(12-14-19)15-22-24-21(27)23-18-9-5-2-6-10-18/h1-15H,(H2,23,24,27) |
| InChIK | HHQFLILYNZGKIG-UHFFFAOYSA-N |
| TotalMolweight | 375.451 |
| Molweight | 375.451 |
| MonoisotopicMass | 375.104147 |
| CLogP | 5.0227 |
| CLogS | -5.791 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 300.92 |
| Relative PSA | 0.28403 |
| PolarSurfaceArea | 94.81 |
| Druglikeness | 2.0107 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.7037 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| StereoCon |
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