(Z)-2-(1H-benzimidazol-2-yl)-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]prop-2-enenitrile
Formula:C18H14N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-2-(1H-benzimidazol-2-yl)-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (Z)-2-(1H-benzimidazol-2-yl)-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]prop-2-enenitrile |
| MolecularFormula | C18H14N4O3S |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C/c(cc1)cc([N+]([O-])=O)c1SCCO |
| InChI | InChI=1S/C18H14N4O3S/c19-11-13(18-20-14-3-1-2-4-15(14)21-18)9-12-5-6-17(26-8-7-23)16(10-12)22(24)25/h1-6,9-10,23H,7-8H2,(H,20,21) |
| InChIK | NQYXDMXBYIPQOD-UHFFFAOYSA-N |
| TotalMolweight | 366.4 |
| Molweight | 366.4 |
| MonoisotopicMass | 366.078661 |
| CLogP | 1.7772 |
| CLogS | -4.157 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 277.4 |
| Relative PSA | 0.3588 |
| PolarSurfaceArea | 143.82 |
| Druglikeness | -8.3415 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 5 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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