4-(azepan-1-yl)-3-(benzenesulfonyl)-6-chloroquinoline
Formula:C21H21N2O2ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-(azepan-1-yl)-3-(benzenesulfonyl)-6-chloroquinoline is a drug-like molecule.
| MolName | 4-(azepan-1-yl)-3-(benzenesulfonyl)-6-chloroquinoline |
| MolecularFormula | C21H21N2O2ClS |
| Smiles | O=S(c1ccccc1)(c1cnc(ccc(Cl)c2)c2c1N1CCCCCC1)=O |
| InChI | InChI=1S/C21H21ClN2O2S/c22-16-10-11-19-18(14-16)21(24-12-6-1-2-7-13-24)20(15-23-19)27(25,26)17-8-4-3-5-9-17/h3-5,8-11,14-15H,1-2,6-7,12-13H2 |
| InChIK | UVPUVTQNOIPLJZ-UHFFFAOYSA-N |
| TotalMolweight | 400.929 |
| Molweight | 400.929 |
| MonoisotopicMass | 400.101225 |
| CLogP | 4.4618 |
| CLogS | -5.856 |
| H Acceptors | 4 |
| TotalSurfaceArea | 289.74 |
| Relative PSA | 0.14875 |
| PolarSurfaceArea | 58.65 |
| Druglikeness | -10.105 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.40741 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| 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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