3-[[(Z)-(3-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
Formula:C15H13N3O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-[[(Z)-(3-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid is a drug-like molecule.
| MolName | 3-[[(Z)-(3-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid |
| MolecularFormula | C15H13N3O3S |
| Smiles | OC(c1cccc(NC(N/N=C\c2cc(O)ccc2)=S)c1)=O |
| InChI | InChI=1S/C15H13N3O3S/c19-13-6-1-3-10(7-13)9-16-18-15(22)17-12-5-2-4-11(8-12)14(20)21/h1-9,19H,(H,20,21)(H2,17,18,22) |
| InChIK | JIBZAANPKCJDFH-UHFFFAOYSA-N |
| TotalMolweight | 315.352 |
| Molweight | 315.352 |
| MonoisotopicMass | 315.067762 |
| CLogP | 2.7316 |
| CLogS | -4.038 |
| H Acceptors | 6 |
| H Donors | 4 |
| TotalSurfaceArea | 243.86 |
| Relative PSA | 0.41692 |
| PolarSurfaceArea | 126.04 |
| Druglikeness | 2.0527 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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