(Z)-N-(benzenesulfonylmethyl)benzenecarboximidoyl isothiocyanate
Formula:C15H12N2O2S2
Mutagenic:low
Tumorigenic:low
Reproductive Effective:low
(Z)-N-(benzenesulfonylmethyl)benzenecarboximidoyl isothiocyanate is a drug-like molecule.
| MolName | (Z)-N-(benzenesulfonylmethyl)benzenecarboximidoyl isothiocyanate |
| MolecularFormula | C15H12N2O2S2 |
| Smiles | O=S(C/N=C(/c1ccccc1)\N=C=S)(c1ccccc1)=O |
| InChI | InChI=1S/C15H12N2O2S2/c18-21(19,14-9-5-2-6-10-14)12-17-15(16-11-20)13-7-3-1-4-8-13/h1-10H,12H2 |
| InChIK | ITXDWFXIXVPTDJ-UHFFFAOYSA-N |
| TotalMolweight | 316.404 |
| Molweight | 316.404 |
| MonoisotopicMass | 316.034018 |
| CLogP | 3.6416 |
| CLogS | -4.78 |
| H Acceptors | 4 |
| TotalSurfaceArea | 243.61 |
| Relative PSA | 0.32675 |
| PolarSurfaceArea | 99.33 |
| Druglikeness | -11.667 |
| Mutagenic | low |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | isocyanate type |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| BasicNitrogens | 2 |
| StereoCon |
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