(E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide
Formula:C17H13N2OClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide is a drug-like molecule.
| MolName | (E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide |
| MolecularFormula | C17H13N2OClS |
| Smiles | NC(/C(/C#N)=C/c(cccc1)c1OCc(cccc1)c1Cl)=S |
| InChI | InChI=1S/C17H13ClN2OS/c18-15-7-3-1-6-13(15)11-21-16-8-4-2-5-12(16)9-14(10-19)17(20)22/h1-9H,11H2,(H2,20,22) |
| InChIK | OWRPZBRJQGDZFX-UHFFFAOYSA-N |
| TotalMolweight | 328.822 |
| Molweight | 328.822 |
| MonoisotopicMass | 328.04371 |
| CLogP | 3.3552 |
| CLogS | -5.361 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 259.85 |
| Relative PSA | 0.25719 |
| PolarSurfaceArea | 91.13 |
| Druglikeness | -5.1566 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| StereoCon |
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