(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
Formula:C18H12N2O2F4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide |
| MolecularFormula | C18H12N2O2F4S |
| Smiles | N#C/C(/C(Nc(cc1)ccc1SC(F)F)=O)=C\c(cc1)ccc1OC(F)F |
| InChI | InChI=1S/C18H12F4N2O2S/c19-17(20)26-14-5-1-11(2-6-14)9-12(10-23)16(25)24-13-3-7-15(8-4-13)27-18(21)22/h1-9,17-18H,(H,24,25) |
| InChIK | VMBVBTDUCFQWIK-UHFFFAOYSA-N |
| TotalMolweight | 396.363 |
| Molweight | 396.363 |
| MonoisotopicMass | 396.05556 |
| CLogP | 5.0526 |
| CLogS | -5.861 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 286.54 |
| Relative PSA | 0.22876 |
| PolarSurfaceArea | 87.42 |
| Druglikeness | -4.2114 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide | 2 - (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off