4-[(Z)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]benzoic acid
Formula:C17H13N3O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]benzoic acid |
| MolecularFormula | C17H13N3O2S |
| Smiles | OC(c1ccc(/C=N\N(C=C(c2ccccc2)N2)C2=S)cc1)=O |
| InChI | InChI=1S/C17H13N3O2S/c21-16(22)14-8-6-12(7-9-14)10-18-20-11-15(19-17(20)23)13-4-2-1-3-5-13/h1-11H,(H,19,23)(H,21,22) |
| InChIK | NVEZQJOHJFDWDI-UHFFFAOYSA-N |
| TotalMolweight | 323.375 |
| Molweight | 323.375 |
| MonoisotopicMass | 323.072847 |
| CLogP | 2.9112 |
| CLogS | -4.23 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 247.56 |
| Relative PSA | 0.32582 |
| PolarSurfaceArea | 97.02 |
| Druglikeness | 3.2999 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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