(E)-2-cyano-3-[3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enethioamide
Formula:C21H16N2OS
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-3-[3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enethioamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-[3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enethioamide |
| MolecularFormula | C21H16N2OS |
| Smiles | NC(/C(/C#N)=C/c1cc(OCc2cccc3ccccc23)ccc1)=S |
| InChI | InChI=1S/C21H16N2OS/c22-13-18(21(23)25)11-15-5-3-9-19(12-15)24-14-17-8-4-7-16-6-1-2-10-20(16)17/h1-12H,14H2,(H2,23,25) |
| InChIK | OBRUUDITIZPPOT-UHFFFAOYSA-N |
| TotalMolweight | 344.437 |
| Molweight | 344.437 |
| MonoisotopicMass | 344.098333 |
| CLogP | 3.9436 |
| CLogS | -6.231 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 279.03 |
| Relative PSA | 0.23951 |
| PolarSurfaceArea | 91.13 |
| Druglikeness | -5.2851 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| StereoCon |
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