[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
Formula:C16H10N2O6S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate is a drug-like molecule.
| MolName | [2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate |
| MolecularFormula | C16H10N2O6S3 |
| Smiles | [O-][N+](c(cccc1)c1S(Oc1c(/C=C(/C(N2)=O)\SC2=S)cccc1)(=O)=O)=O |
| InChI | InChI=1S/C16H10N2O6S3/c19-15-13(26-16(25)17-15)9-10-5-1-3-7-12(10)24-27(22,23)14-8-4-2-6-11(14)18(20)21/h1-9H,(H,17,19,25) |
| InChIK | ZASGFBMVJZMFGS-UHFFFAOYSA-N |
| TotalMolweight | 422.461 |
| Molweight | 422.461 |
| MonoisotopicMass | 421.970098 |
| CLogP | 1.1015 |
| CLogS | -4.734 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 285.89 |
| Relative PSA | 0.48617 |
| PolarSurfaceArea | 184.06 |
| Druglikeness | -4.3042 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 1 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate | 2 - [2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-nitrobenzenesulfonate
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