4-[[(Z)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]carbamothioylamino]benzoic acid
Formula:C21H16N3O4ClS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[[(Z)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]carbamothioylamino]benzoic acid is a drug-like molecule.
| MolName | 4-[[(Z)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]carbamothioylamino]benzoic acid |
| MolecularFormula | C21H16N3O4ClS2 |
| Smiles | OC(c(cc1)ccc1NC(N/C(/c1ccccc1)=N\S(c(cc1)ccc1Cl)(=O)=O)=S)=O |
| InChI | InChI=1S/C21H16ClN3O4S2/c22-16-8-12-18(13-9-16)31(28,29)25-19(14-4-2-1-3-5-14)24-21(30)23-17-10-6-15(7-11-17)20(26)27/h1-13H,(H,26,27)(H2,23,24,25,30) |
| InChIK | WBOJCWOYILQUBZ-UHFFFAOYSA-N |
| TotalMolweight | 473.96 |
| Molweight | 473.96 |
| MonoisotopicMass | 473.027074 |
| CLogP | 3.9851 |
| CLogS | -5.514 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 339.48 |
| Relative PSA | 0.34509 |
| PolarSurfaceArea | 148.33 |
| Druglikeness | 2.3164 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 7 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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