(E)-2-(1H-benzimidazol-2-yl)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]prop-2-enenitrile
Formula:C21H13N5OS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]prop-2-enenitrile |
| MolecularFormula | C21H13N5OS |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(o1)ccc1Sc1nc(cccc2)c2[nH]1 |
| InChI | InChI=1S/C21H13N5OS/c22-12-13(20-23-15-5-1-2-6-16(15)24-20)11-14-9-10-19(27-14)28-21-25-17-7-3-4-8-18(17)26-21/h1-11H,(H,23,24)(H,25,26) |
| InChIK | BHFDXBKLIVWUOH-UHFFFAOYSA-N |
| TotalMolweight | 383.434 |
| Molweight | 383.434 |
| MonoisotopicMass | 383.08408 |
| CLogP | 3.7706 |
| CLogS | -4.335 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 292.24 |
| Relative PSA | 0.32535 |
| PolarSurfaceArea | 119.59 |
| Druglikeness | -2.1801 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 2 |
| StereoCon |
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