4-[5-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid
Formula:C19H15N3O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-[5-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[5-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C19H15N3O3S |
| Smiles | OC(c(cc1)ccc1-c1ccc(/C=N\NC(Nc2ccccc2)=S)o1)=O |
| InChI | InChI=1S/C19H15N3O3S/c23-18(24)14-8-6-13(7-9-14)17-11-10-16(25-17)12-20-22-19(26)21-15-4-2-1-3-5-15/h1-12H,(H,23,24)(H2,21,22,26) |
| InChIK | ADETWGWEVBDYEB-UHFFFAOYSA-N |
| TotalMolweight | 365.412 |
| Molweight | 365.412 |
| MonoisotopicMass | 365.083412 |
| CLogP | 4.0162 |
| CLogS | -5.794 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 286.96 |
| Relative PSA | 0.35782 |
| PolarSurfaceArea | 118.95 |
| Druglikeness | 4.4173 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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