(E)-2-(benzenesulfonyl)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]prop-2-enenitrile
Formula:C21H13N2O4ClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(benzenesulfonyl)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(benzenesulfonyl)-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]prop-2-enenitrile |
| MolecularFormula | C21H13N2O4ClS2 |
| Smiles | N#C/C(/S(c1ccccc1)(=O)=O)=C\c(cc(cc1)[N+]([O-])=O)c1Sc(cc1)ccc1Cl |
| InChI | InChI=1S/C21H13ClN2O4S2/c22-16-6-9-18(10-7-16)29-21-11-8-17(24(25)26)12-15(21)13-20(14-23)30(27,28)19-4-2-1-3-5-19/h1-13H |
| InChIK | KYIAYJQDLGJOIE-UHFFFAOYSA-N |
| TotalMolweight | 456.929 |
| Molweight | 456.929 |
| MonoisotopicMass | 456.000525 |
| CLogP | 3.915 |
| CLogS | -7.225 |
| H Acceptors | 6 |
| TotalSurfaceArea | 324.36 |
| Relative PSA | 0.27762 |
| PolarSurfaceArea | 137.43 |
| Druglikeness | -18.395 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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