3-[[(Z)-pyridin-3-ylmethylideneamino]carbamothioylamino]benzoic acid
Formula:C14H12N4O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-[[(Z)-pyridin-3-ylmethylideneamino]carbamothioylamino]benzoic acid is a drug-like molecule.
| MolName | 3-[[(Z)-pyridin-3-ylmethylideneamino]carbamothioylamino]benzoic acid |
| MolecularFormula | C14H12N4O2S |
| Smiles | OC(c1cccc(NC(N/N=C\c2cnccc2)=S)c1)=O |
| InChI | InChI=1S/C14H12N4O2S/c19-13(20)11-4-1-5-12(7-11)17-14(21)18-16-9-10-3-2-6-15-8-10/h1-9H,(H,19,20)(H2,17,18,21) |
| InChIK | YUMZFSFRHQDXAG-UHFFFAOYSA-N |
| TotalMolweight | 300.341 |
| Molweight | 300.341 |
| MonoisotopicMass | 300.068096 |
| CLogP | 2.0764 |
| CLogS | -3.539 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 236.27 |
| Relative PSA | 0.4213 |
| PolarSurfaceArea | 118.7 |
| Druglikeness | 2.0527 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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