(E)-2-(1H-benzimidazol-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile
Formula:C20H13N3OS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enenitrile |
| MolecularFormula | C20H13N3OS |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(o1)ccc1Sc1ccccc1 |
| InChI | InChI=1S/C20H13N3OS/c21-13-14(20-22-17-8-4-5-9-18(17)23-20)12-15-10-11-19(24-15)25-16-6-2-1-3-7-16/h1-12H,(H,22,23) |
| InChIK | LKTMGZNIDGUQGK-UHFFFAOYSA-N |
| TotalMolweight | 343.409 |
| Molweight | 343.409 |
| MonoisotopicMass | 343.077932 |
| CLogP | 3.9289 |
| CLogS | -4.355 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 269.31 |
| Relative PSA | 0.26037 |
| PolarSurfaceArea | 90.91 |
| Druglikeness | -2.1801 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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