(E)-3-phenyl-N-[2,2,2-trichloro-1-[[(2-hydroxybenzoyl)amino]carbamothioylamino]ethyl]prop-2-enamide
Formula:C19H17N4O3Cl3S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-3-phenyl-N-[2,2,2-trichloro-1-[[(2-hydroxybenzoyl)amino]carbamothioylamino]ethyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-phenyl-N-[2,2,2-trichloro-1-[[(2-hydroxybenzoyl)amino]carbamothioylamino]ethyl]prop-2-enamide |
| MolecularFormula | C19H17N4O3Cl3S |
| Smiles | Oc(cccc1)c1C(NNC(NC(C(Cl)(Cl)Cl)NC(/C=C/c1ccccc1)=O)=S)=O |
| InChI | InChI=1S/C19H17Cl3N4O3S/c20-19(21,22)17(23-15(28)11-10-12-6-2-1-3-7-12)24-18(30)26-25-16(29)13-8-4-5-9-14(13)27/h1-11,17,27H,(H,23,28)(H,25,29)(H2,24,26,30)/t17-/m0/s1 |
| InChIK | IOYXHNMZRZOMKC-KRWDZBQOSA-N |
| TotalMolweight | 487.794 |
| Molweight | 487.794 |
| MonoisotopicMass | 486.008692 |
| CLogP | 2.8803 |
| CLogS | -5.236 |
| H Acceptors | 7 |
| H Donors | 5 |
| TotalSurfaceArea | 349.09 |
| Relative PSA | 0.32376 |
| PolarSurfaceArea | 134.58 |
| Druglikeness | 1.455 |
| 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 | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (E)-3-phenyl-N-[2,2,2-trichloro-1-[[(2-hydroxybenzoyl)amino]carbamothioylamino]ethyl]prop-2-enamide | 2 - (E)-3-phenyl-N-[2,2,2-trichloro-1-[[(2-hydroxybenzoyl)amino]carbamothioylamino]ethyl]prop-2-enamide
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