3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]benzoate
Formula:C17H11N2O3Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]benzoate is a drug-like molecule.
| MolName | 3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]benzoate |
| MolecularFormula | C17H11N2O3Cl2S |
| Smiles | [O-]C(c1cccc(NC(NC(/C=C/c(ccc(Cl)c2)c2Cl)=O)=S)c1)=O |
| InChI | InChI=1S/C17H12Cl2N2O3S/c18-12-6-4-10(14(19)9-12)5-7-15(22)21-17(25)20-13-3-1-2-11(8-13)16(23)24/h1-9H,(H,23,24)(H2,20,21,22,25)/p-1 |
| InChIK | KMDQOMIRBHEPEG-UHFFFAOYSA-M |
| TotalMolweight | 394.257 |
| Molweight | 394.257 |
| MonoisotopicMass | 392.986742 |
| CLogP | 1.9398 |
| CLogS | -5.528 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 289.02 |
| Relative PSA | 0.31583 |
| PolarSurfaceArea | 113.35 |
| Druglikeness | -0.26328 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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