(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile
Formula:C23H16N2OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile |
| MolecularFormula | C23H16N2OS2 |
| Smiles | N#C/C(/Sc1nc(cccc2)c2s1)=C\c(cc1)ccc1OCc1ccccc1 |
| InChI | InChI=1S/C23H16N2OS2/c24-15-20(27-23-25-21-8-4-5-9-22(21)28-23)14-17-10-12-19(13-11-17)26-16-18-6-2-1-3-7-18/h1-14H,16H2 |
| InChIK | WKYOJCWSMRAIET-UHFFFAOYSA-N |
| TotalMolweight | 400.525 |
| Molweight | 400.525 |
| MonoisotopicMass | 400.070403 |
| CLogP | 5.7347 |
| CLogS | -6.851 |
| H Acceptors | 3 |
| TotalSurfaceArea | 309.75 |
| Relative PSA | 0.23367 |
| PolarSurfaceArea | 99.45 |
| Druglikeness | -3.7143 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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