4-[[(Z)-2,3-dihydro-1H-inden-5-ylmethylideneamino]carbamoyl]benzenesulfonic acid
Formula:C17H16N2O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[[(Z)-2,3-dihydro-1H-inden-5-ylmethylideneamino]carbamoyl]benzenesulfonic acid is a drug-like molecule.
| MolName | 4-[[(Z)-2,3-dihydro-1H-inden-5-ylmethylideneamino]carbamoyl]benzenesulfonic acid |
| MolecularFormula | C17H16N2O4S |
| Smiles | OS(c(cc1)ccc1C(N/N=C\c1cc(CCC2)c2cc1)=O)(=O)=O |
| InChI | InChI=1S/C17H16N2O4S/c20-17(14-6-8-16(9-7-14)24(21,22)23)19-18-11-12-4-5-13-2-1-3-15(13)10-12/h4-11H,1-3H2,(H,19,20)(H,21,22,23) |
| InChIK | DPDWKEINHZZUHO-UHFFFAOYSA-N |
| TotalMolweight | 344.39 |
| Molweight | 344.39 |
| MonoisotopicMass | 344.083078 |
| CLogP | 1.7871 |
| CLogS | -3.149 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 249.7 |
| Relative PSA | 0.31113 |
| PolarSurfaceArea | 104.21 |
| Druglikeness | 0.62795 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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