3,5-dichloro-2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoic acid
Formula:C17H12N2O3Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
3,5-dichloro-2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoic acid is a drug-like molecule.
| MolName | 3,5-dichloro-2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoic acid |
| MolecularFormula | C17H12N2O3Cl2S |
| Smiles | OC(c1cc(Cl)cc(Cl)c1NC(NC(/C=C/c1ccccc1)=O)=S)=O |
| InChI | InChI=1S/C17H12Cl2N2O3S/c18-11-8-12(16(23)24)15(13(19)9-11)21-17(25)20-14(22)7-6-10-4-2-1-3-5-10/h1-9H,(H,23,24)(H2,20,21,22,25) |
| InChIK | RLLKOUJQHHCSEQ-UHFFFAOYSA-N |
| TotalMolweight | 395.265 |
| Molweight | 395.265 |
| MonoisotopicMass | 393.994567 |
| CLogP | 4.0158 |
| CLogS | -5.528 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 287.84 |
| Relative PSA | 0.31302 |
| PolarSurfaceArea | 110.52 |
| Druglikeness | -0.45144 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.6 |
| 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 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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