2-hydroxy-5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid
Formula:C16H11NO5S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-hydroxy-5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid is a drug-like molecule.
| MolName | 2-hydroxy-5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid |
| MolecularFormula | C16H11NO5S3 |
| Smiles | Oc(ccc(/C=C(\C(N1c2ccccc2)=O)/SC1=S)c1)c1S(O)(=O)=O |
| InChI | InChI=1S/C16H11NO5S3/c18-12-7-6-10(9-14(12)25(20,21)22)8-13-15(19)17(16(23)24-13)11-4-2-1-3-5-11/h1-9,18H,(H,20,21,22) |
| InChIK | CHTVPOJCYZYCNT-UHFFFAOYSA-N |
| TotalMolweight | 393.463 |
| Molweight | 393.463 |
| MonoisotopicMass | 392.979934 |
| CLogP | 0.3173 |
| CLogS | -3.293 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 263.76 |
| Relative PSA | 0.44305 |
| PolarSurfaceArea | 160.68 |
| Druglikeness | 3.1469 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-hydroxy-5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid | 2 - 2-hydroxy-5-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzenesulfonic acid
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