(E)-3-benzylsulfanyl-2,3-dichloro-N-(2-chlorophenyl)prop-2-enamide
Formula:C16H12NOCl3S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-3-benzylsulfanyl-2,3-dichloro-N-(2-chlorophenyl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-benzylsulfanyl-2,3-dichloro-N-(2-chlorophenyl)prop-2-enamide |
| MolecularFormula | C16H12NOCl3S |
| Smiles | O=C(/C(/Cl)=C(/SCc1ccccc1)\Cl)Nc(cccc1)c1Cl |
| InChI | InChI=1S/C16H12Cl3NOS/c17-12-8-4-5-9-13(12)20-16(21)14(18)15(19)22-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21) |
| InChIK | USSKDXGUUSFJRP-UHFFFAOYSA-N |
| TotalMolweight | 372.702 |
| Molweight | 372.702 |
| MonoisotopicMass | 370.970515 |
| CLogP | 5.5132 |
| CLogS | -6.189 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 262.66 |
| Relative PSA | 0.15986 |
| PolarSurfaceArea | 54.4 |
| Druglikeness | 0.52196 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | polar activated DB; 1,2-dihalo-alkene; 2-halo-enone; 3-halo-enone |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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