[2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate
Formula:C20H17N3O3S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
[2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate is a drug-like molecule.
| MolName | [2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate |
| MolecularFormula | C20H17N3O3S2 |
| Smiles | O=S(c1ccccc1)(Oc1c(/C=N\NC(Nc2ccccc2)=S)cccc1)=O |
| InChI | InChI=1S/C20H17N3O3S2/c24-28(25,18-12-5-2-6-13-18)26-19-14-8-7-9-16(19)15-21-23-20(27)22-17-10-3-1-4-11-17/h1-15H,(H2,22,23,27) |
| InChIK | WQOGFXKGDQLONI-UHFFFAOYSA-N |
| TotalMolweight | 411.505 |
| Molweight | 411.505 |
| MonoisotopicMass | 411.071132 |
| CLogP | 4.4711 |
| CLogS | -5.095 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 311.75 |
| Relative PSA | 0.32401 |
| PolarSurfaceArea | 120.26 |
| Druglikeness | -4.2502 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| StereoCon |
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1 - [2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate | 2 - [2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate
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