[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] benzenesulfonate
Formula:C16H12N2O4S3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] benzenesulfonate is a drug-like molecule.
| MolName | [2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] benzenesulfonate |
| MolecularFormula | C16H12N2O4S3 |
| Smiles | O=C(CSC1=S)N1/N=C\c(cccc1)c1OS(c1ccccc1)(=O)=O |
| InChI | InChI=1S/C16H12N2O4S3/c19-15-11-24-16(23)18(15)17-10-12-6-4-5-9-14(12)22-25(20,21)13-7-2-1-3-8-13/h1-10H,11H2 |
| InChIK | WQBQHMBQGWGPOS-UHFFFAOYSA-N |
| TotalMolweight | 392.479 |
| Molweight | 392.479 |
| MonoisotopicMass | 391.995918 |
| CLogP | 1.8207 |
| CLogS | -4.039 |
| H Acceptors | 6 |
| TotalSurfaceArea | 274.87 |
| Relative PSA | 0.40808 |
| PolarSurfaceArea | 141.81 |
| Druglikeness | -1.4142 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 3 |
| StereoCon |
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1 - [2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] benzenesulfonate | 2 - [2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] benzenesulfonate
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