(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide
Formula:C17H12N2OBrClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide is a drug-like molecule.
| MolName | (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide |
| MolecularFormula | C17H12N2OBrClS |
| Smiles | NC(/C(/C#N)=C/c(cc(cc1)Br)c1OCc(cccc1)c1Cl)=S |
| InChI | InChI=1S/C17H12BrClN2OS/c18-14-5-6-16(12(8-14)7-13(9-20)17(21)23)22-10-11-3-1-2-4-15(11)19/h1-8H,10H2,(H2,21,23) |
| InChIK | SBHNEBXRKGQGBB-UHFFFAOYSA-N |
| TotalMolweight | 407.718 |
| Molweight | 407.718 |
| MonoisotopicMass | 405.954221 |
| CLogP | 4.0804 |
| CLogS | -6.195 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 278.48 |
| Relative PSA | 0.23998 |
| PolarSurfaceArea | 91.13 |
| Druglikeness | -6.9466 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; thio-amide/urea |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| StereoCon |
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