(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-chlorophenyl)sulfonylphenyl]prop-2-enenitrile
Formula:C22H14N3O2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-chlorophenyl)sulfonylphenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-chlorophenyl)sulfonylphenyl]prop-2-enenitrile |
| MolecularFormula | C22H14N3O2ClS |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(cc1)ccc1S(c(cc1)ccc1Cl)(=O)=O |
| InChI | InChI=1S/C22H14ClN3O2S/c23-17-7-11-19(12-8-17)29(27,28)18-9-5-15(6-10-18)13-16(14-24)22-25-20-3-1-2-4-21(20)26-22/h1-13H,(H,25,26) |
| InChIK | YMVQUSJCSQGUHD-UHFFFAOYSA-N |
| TotalMolweight | 419.891 |
| Molweight | 419.891 |
| MonoisotopicMass | 419.049524 |
| CLogP | 4.1329 |
| CLogS | -5.396 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 306.13 |
| Relative PSA | 0.21919 |
| PolarSurfaceArea | 94.99 |
| Druglikeness | -1.8322 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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