[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate
Formula:C20H15N3O3S2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate is not a drug-like molecule.
| MolName | [2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate |
| MolecularFormula | C20H15N3O3S2 |
| Smiles | O=S(c1ccccc1)(Oc1c(/C=N\Nc2nc(cccc3)c3s2)cccc1)=O |
| InChI | InChI=1S/C20H15N3O3S2/c24-28(25,16-9-2-1-3-10-16)26-18-12-6-4-8-15(18)14-21-23-20-22-17-11-5-7-13-19(17)27-20/h1-14H,(H,22,23) |
| InChIK | OJHJYVSGGUGGRA-UHFFFAOYSA-N |
| TotalMolweight | 409.489 |
| Molweight | 409.489 |
| MonoisotopicMass | 409.055482 |
| CLogP | 6.5222 |
| CLogS | -4.89 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 296.88 |
| Relative PSA | 0.31285 |
| PolarSurfaceArea | 117.27 |
| Druglikeness | -2.2539 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - [2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate | 2 - [2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenyl] benzenesulfonate
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