[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
Formula:C16H11NO4S3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate is a drug-like molecule.
| MolName | [2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate |
| MolecularFormula | C16H11NO4S3 |
| Smiles | O=C(/C(/S1)=C/c(cccc2)c2OS(c2ccccc2)(=O)=O)NC1=S |
| InChI | InChI=1S/C16H11NO4S3/c18-15-14(23-16(22)17-15)10-11-6-4-5-9-13(11)21-24(19,20)12-7-2-1-3-8-12/h1-10H,(H,17,18,22) |
| InChIK | TUGVKJVFOHWGLV-UHFFFAOYSA-N |
| TotalMolweight | 377.464 |
| Molweight | 377.464 |
| MonoisotopicMass | 376.985019 |
| CLogP | 2.0231 |
| CLogS | -4.274 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 262.22 |
| Relative PSA | 0.41404 |
| PolarSurfaceArea | 138.24 |
| Druglikeness | -2.3968 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 3 |
| Amides | 1 |
| StereoCon |
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1 - [2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate | 2 - [2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzenesulfonate
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