(E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-2-pyridin-2-ylsulfonylprop-2-enenitrile
Formula:C20H13N2O2ClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-2-pyridin-2-ylsulfonylprop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[2-(4-chlorophenyl)sulfanylphenyl]-2-pyridin-2-ylsulfonylprop-2-enenitrile |
| MolecularFormula | C20H13N2O2ClS2 |
| Smiles | N#C/C(/S(c1ncccc1)(=O)=O)=C\c(cccc1)c1Sc(cc1)ccc1Cl |
| InChI | InChI=1S/C20H13ClN2O2S2/c21-16-8-10-17(11-9-16)26-19-6-2-1-5-15(19)13-18(14-22)27(24,25)20-7-3-4-12-23-20/h1-13H |
| InChIK | KUKMSTXYWGZWIX-UHFFFAOYSA-N |
| TotalMolweight | 412.92 |
| Molweight | 412.92 |
| MonoisotopicMass | 412.010695 |
| CLogP | 3.9331 |
| CLogS | -5.733 |
| H Acceptors | 4 |
| TotalSurfaceArea | 299.45 |
| Relative PSA | 0.23577 |
| PolarSurfaceArea | 104.5 |
| Druglikeness | -3.1742 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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