4-(azepan-1-yl)-3-(benzenesulfonyl)quinoline
Formula:C21H22N2O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-(azepan-1-yl)-3-(benzenesulfonyl)quinoline is a drug-like molecule.
| MolName | 4-(azepan-1-yl)-3-(benzenesulfonyl)quinoline |
| MolecularFormula | C21H22N2O2S |
| Smiles | O=S(c1ccccc1)(c(cnc1ccccc11)c1N1CCCCCC1)=O |
| InChI | InChI=1S/C21H22N2O2S/c24-26(25,17-10-4-3-5-11-17)20-16-22-19-13-7-6-12-18(19)21(20)23-14-8-1-2-9-15-23/h3-7,10-13,16H,1-2,8-9,14-15H2 |
| InChIK | OCYKDMNCVKMAQA-UHFFFAOYSA-N |
| TotalMolweight | 366.484 |
| Molweight | 366.484 |
| MonoisotopicMass | 366.140198 |
| CLogP | 3.8558 |
| CLogS | -5.12 |
| H Acceptors | 4 |
| TotalSurfaceArea | 274.32 |
| Relative PSA | 0.15712 |
| PolarSurfaceArea | 58.65 |
| Druglikeness | -10.645 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.42308 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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