3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzoate
Formula:C17H12N2O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzoate is a drug-like molecule.
| MolName | 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzoate |
| MolecularFormula | C17H12N2O3ClS |
| Smiles | [O-]C(c1cccc(NC(NC(/C=C/c(cc2)ccc2Cl)=O)=S)c1)=O |
| InChI | InChI=1S/C17H13ClN2O3S/c18-13-7-4-11(5-8-13)6-9-15(21)20-17(24)19-14-3-1-2-12(10-14)16(22)23/h1-10H,(H,22,23)(H2,19,20,21,24)/p-1 |
| InChIK | JIFZYUZRYZGPAT-UHFFFAOYSA-M |
| TotalMolweight | 359.812 |
| Molweight | 359.812 |
| MonoisotopicMass | 359.025715 |
| CLogP | 1.3338 |
| CLogS | -4.792 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 273.6 |
| Relative PSA | 0.33363 |
| PolarSurfaceArea | 113.35 |
| Druglikeness | -0.26328 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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