3-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]benzoic acid
Formula:C15H12N4O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]benzoic acid is a drug-like molecule.
| MolName | 3-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]benzoic acid |
| MolecularFormula | C15H12N4O4S |
| Smiles | [O-][N+](c1ccc(/C=N\NC(Nc2cc(C(O)=O)ccc2)=S)cc1)=O |
| InChI | InChI=1S/C15H12N4O4S/c20-14(21)11-2-1-3-12(8-11)17-15(24)18-16-9-10-4-6-13(7-5-10)19(22)23/h1-9H,(H,20,21)(H2,17,18,24) |
| InChIK | XGHBNERBBMFEJS-UHFFFAOYSA-N |
| TotalMolweight | 344.35 |
| Molweight | 344.35 |
| MonoisotopicMass | 344.057926 |
| CLogP | 2.1557 |
| CLogS | -4.794 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 261.18 |
| Relative PSA | 0.45559 |
| PolarSurfaceArea | 151.63 |
| Druglikeness | -3.0335 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 3-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]benzoic acid | 2 - 3-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]benzoic acid
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