[2-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate
Formula:C22H16N4O6S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate is not a drug-like molecule.
| MolName | [2-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate |
| MolecularFormula | C22H16N4O6S3 |
| Smiles | [O-][N+](c(cc1)ccc1S(Oc1c(/C=N\NC(CSc2nc(cccc3)c3s2)=O)cccc1)(=O)=O)=O |
| InChI | InChI=1S/C22H16N4O6S3/c27-21(14-33-22-24-18-6-2-4-8-20(18)34-22)25-23-13-15-5-1-3-7-19(15)32-35(30,31)17-11-9-16(10-12-17)26(28)29/h1-13H,14H2,(H,25,27) |
| InChIK | RBQPWGVDWSHNFC-UHFFFAOYSA-N |
| TotalMolweight | 528.589 |
| Molweight | 528.589 |
| MonoisotopicMass | 528.023196 |
| CLogP | 3.8736 |
| CLogS | -6.333 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 369.55 |
| Relative PSA | 0.41626 |
| PolarSurfaceArea | 205.46 |
| Druglikeness | -3.9177 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 5 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [2-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate | 2 - [2-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzenesulfonate
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