(E)-3-(4-fluorophenyl)-1-(2-prop-2-ynylsulfanylbenzimidazol-1-yl)prop-2-en-1-one
Formula:C19H13N2OFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-fluorophenyl)-1-(2-prop-2-ynylsulfanylbenzimidazol-1-yl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(4-fluorophenyl)-1-(2-prop-2-ynylsulfanylbenzimidazol-1-yl)prop-2-en-1-one |
| MolecularFormula | C19H13N2OFS |
| Smiles | C#CCSc1nc(cccc2)c2n1C(/C=C/c(cc1)ccc1F)=O |
| InChI | InChI=1S/C19H13FN2OS/c1-2-13-24-19-21-16-5-3-4-6-17(16)22(19)18(23)12-9-14-7-10-15(20)11-8-14/h1,3-12H,13H2 |
| InChIK | OTHDNBFTXVTLSF-UHFFFAOYSA-N |
| TotalMolweight | 336.389 |
| Molweight | 336.389 |
| MonoisotopicMass | 336.073261 |
| CLogP | 4.1322 |
| CLogS | -4.937 |
| H Acceptors | 3 |
| TotalSurfaceArea | 261.24 |
| Relative PSA | 0.18516 |
| PolarSurfaceArea | 60.19 |
| Druglikeness | -0.33807 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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