(E)-3-phenyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]prop-2-enamide
Formula:C17H13NOCl4S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-3-phenyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-phenyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]prop-2-enamide |
| MolecularFormula | C17H13NOCl4S |
| Smiles | O=C(/C=C/c1ccccc1)NC(C(Cl)(Cl)Cl)Sc(cc1)ccc1Cl |
| InChI | InChI=1S/C17H13Cl4NOS/c18-13-7-9-14(10-8-13)24-16(17(19,20)21)22-15(23)11-6-12-4-2-1-3-5-12/h1-11,16H,(H,22,23)/t16-/m0/s1 |
| InChIK | UPYKSNSLZXCKJS-INIZCTEOSA-N |
| TotalMolweight | 421.174 |
| Molweight | 421.174 |
| MonoisotopicMass | 418.947192 |
| CLogP | 5.6068 |
| CLogS | -6.078 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 290.81 |
| Relative PSA | 0.14439 |
| PolarSurfaceArea | 54.4 |
| Druglikeness | 1.0868 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (E)-3-phenyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]prop-2-enamide | 2 - (E)-3-phenyl-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]prop-2-enamide
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