2-[(4Z)-5-oxo-2-phenyl-4-[(2-sulfanylphenyl)methylidene]imidazol-1-yl]-4-sulfobenzoic acid
Formula:C23H16N2O6S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(4Z)-5-oxo-2-phenyl-4-[(2-sulfanylphenyl)methylidene]imidazol-1-yl]-4-sulfobenzoic acid is a drug-like molecule.
| MolName | 2-[(4Z)-5-oxo-2-phenyl-4-[(2-sulfanylphenyl)methylidene]imidazol-1-yl]-4-sulfobenzoic acid |
| MolecularFormula | C23H16N2O6S2 |
| Smiles | OC(c(ccc(S(O)(=O)=O)c1)c1N(C1=O)C(c2ccccc2)=N/C1=C\c(cccc1)c1S)=O |
| InChI | InChI=1S/C23H16N2O6S2/c26-22-18(12-15-8-4-5-9-20(15)32)24-21(14-6-2-1-3-7-14)25(22)19-13-16(33(29,30)31)10-11-17(19)23(27)28/h1-13,32H,(H,27,28)(H,29,30,31) |
| InChIK | MMYPQLUTALXQMX-UHFFFAOYSA-N |
| TotalMolweight | 480.52 |
| Molweight | 480.52 |
| MonoisotopicMass | 480.044978 |
| CLogP | 1.3342 |
| CLogS | -4.991 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 329.9 |
| Relative PSA | 0.35929 |
| PolarSurfaceArea | 171.52 |
| Druglikeness | -1.1825 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.39394 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[(4Z)-5-oxo-2-phenyl-4-[(2-sulfanylphenyl)methylidene]imidazol-1-yl]-4-sulfobenzoic acid | 2 - 2-[(4Z)-5-oxo-2-phenyl-4-[(2-sulfanylphenyl)methylidene]imidazol-1-yl]-4-sulfobenzoic acid
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