(E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]prop-2-enamide
Formula:C18H17N4O3Cl3S2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]prop-2-enamide |
| MolecularFormula | C18H17N4O3Cl3S2 |
| Smiles | NS(c(cc1)ccc1NC(NC(C(Cl)(Cl)Cl)NC(/C=C/c1ccccc1)=O)=S)(=O)=O |
| InChI | InChI=1S/C18H17Cl3N4O3S2/c19-18(20,21)16(24-15(26)11-6-12-4-2-1-3-5-12)25-17(29)23-13-7-9-14(10-8-13)30(22,27)28/h1-11,16H,(H,24,26)(H2,22,27,28)(H2,23,25,29)/t16-/m0/s1 |
| InChIK | BXZSOEMLZDCVBE-INIZCTEOSA-N |
| TotalMolweight | 507.849 |
| Molweight | 507.849 |
| MonoisotopicMass | 505.980762 |
| CLogP | 3.1795 |
| CLogS | -5.249 |
| H Acceptors | 7 |
| H Donors | 4 |
| TotalSurfaceArea | 350.63 |
| Relative PSA | 0.34016 |
| PolarSurfaceArea | 153.79 |
| Druglikeness | 1.1115 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | methanediamine; thio-amide/urea |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 7 |
| Amides | 2 |
| StereoCon | racemate |
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1 - (E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]prop-2-enamide | 2 - (E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]prop-2-enamide
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