4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid
Formula:C11H8N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoic acid |
| MolecularFormula | C11H8N2O3S |
| Smiles | OC(c1ccc(/C=C(/C(N2)=O)\NC2=S)cc1)=O |
| InChI | InChI=1S/C11H8N2O3S/c14-9-8(12-11(17)13-9)5-6-1-3-7(4-2-6)10(15)16/h1-5H,(H,15,16)(H2,12,13,14,17) |
| InChIK | JMNZNBKHDFMVLB-UHFFFAOYSA-N |
| TotalMolweight | 248.262 |
| Molweight | 248.262 |
| MonoisotopicMass | 248.025563 |
| CLogP | 0.7139 |
| CLogS | -2.833 |
| H Acceptors | 5 |
| H Donors | 3 |
| TotalSurfaceArea | 181.95 |
| Relative PSA | 0.49519 |
| PolarSurfaceArea | 110.52 |
| Druglikeness | 2.0738 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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