4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
Formula:C15H10N2O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C15H10N2O4S |
| Smiles | OC(c(cc1)ccc1-c1ccc(/C=C(\C(N2)=O)/NC2=S)o1)=O |
| InChI | InChI=1S/C15H10N2O4S/c18-13-11(16-15(22)17-13)7-10-5-6-12(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18,22) |
| InChIK | VSEUBSIOCPHOEN-UHFFFAOYSA-N |
| TotalMolweight | 314.32 |
| Molweight | 314.32 |
| MonoisotopicMass | 314.036128 |
| CLogP | 1.6528 |
| CLogS | -4.293 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 231.4 |
| Relative PSA | 0.45035 |
| PolarSurfaceArea | 123.66 |
| Druglikeness | 3.158 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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