(Z)-2-(1H-benzimidazol-2-yl)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]prop-2-enenitrile
Formula:C22H13N4O2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-2-(1H-benzimidazol-2-yl)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (Z)-2-(1H-benzimidazol-2-yl)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]prop-2-enenitrile |
| MolecularFormula | C22H13N4O2ClS |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C/c(cc1)cc([N+]([O-])=O)c1Sc(cc1)ccc1Cl |
| InChI | InChI=1S/C22H13ClN4O2S/c23-16-6-8-17(9-7-16)30-21-10-5-14(12-20(21)27(28)29)11-15(13-24)22-25-18-3-1-2-4-19(18)26-22/h1-12H,(H,25,26) |
| InChIK | SPWZATANDQVPRP-UHFFFAOYSA-N |
| TotalMolweight | 432.89 |
| Molweight | 432.89 |
| MonoisotopicMass | 432.044773 |
| CLogP | 4.1568 |
| CLogS | -6.106 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 318.71 |
| Relative PSA | 0.27119 |
| PolarSurfaceArea | 123.59 |
| Druglikeness | -8.3672 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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