(E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
Formula:C21H13NO2Cl2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile |
| MolecularFormula | C21H13NO2Cl2S2 |
| Smiles | N#C/C(/S(c(cc1)ccc1Cl)(=O)=O)=C\c(cccc1)c1Sc(cc1)ccc1Cl |
| InChI | InChI=1S/C21H13Cl2NO2S2/c22-16-5-9-18(10-6-16)27-21-4-2-1-3-15(21)13-20(14-24)28(25,26)19-11-7-17(23)8-12-19/h1-13H |
| InChIK | UJBKCQRARSXDBH-UHFFFAOYSA-N |
| TotalMolweight | 446.377 |
| Molweight | 446.377 |
| MonoisotopicMass | 444.976473 |
| CLogP | 5.4426 |
| CLogS | -7.501 |
| H Acceptors | 3 |
| TotalSurfaceArea | 316.11 |
| Relative PSA | 0.18864 |
| PolarSurfaceArea | 91.61 |
| Druglikeness | -3.0448 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| StereoCon |
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