(E)-3-(3-bromophenyl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
Formula:C17H11N2OBrF2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-bromophenyl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-(3-bromophenyl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide |
| MolecularFormula | C17H11N2OBrF2S |
| Smiles | N#C/C(/C(Nc(cc1)ccc1SC(F)F)=O)=C\c1cccc(Br)c1 |
| InChI | InChI=1S/C17H11BrF2N2OS/c18-13-3-1-2-11(9-13)8-12(10-21)16(23)22-14-4-6-15(7-5-14)24-17(19)20/h1-9,17H,(H,22,23) |
| InChIK | JOQGWRGPLKVNKB-UHFFFAOYSA-N |
| TotalMolweight | 409.253 |
| Molweight | 409.253 |
| MonoisotopicMass | 407.97435 |
| CLogP | 5.6084 |
| CLogS | -6.073 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 269.97 |
| Relative PSA | 0.20576 |
| PolarSurfaceArea | 78.19 |
| Druglikeness | -6.2506 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-(3-bromophenyl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide | 2 - (E)-3-(3-bromophenyl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off