8-[3-(benzenesulfonyl)-6-chloroquinolin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
Formula:C22H21N2O4ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
8-[3-(benzenesulfonyl)-6-chloroquinolin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane is a drug-like molecule.
| MolName | 8-[3-(benzenesulfonyl)-6-chloroquinolin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane |
| MolecularFormula | C22H21N2O4ClS |
| Smiles | O=S(c1ccccc1)(c1cnc(ccc(Cl)c2)c2c1N(CC1)CCC11OCCO1)=O |
| InChI | InChI=1S/C22H21ClN2O4S/c23-16-6-7-19-18(14-16)21(25-10-8-22(9-11-25)28-12-13-29-22)20(15-24-19)30(26,27)17-4-2-1-3-5-17/h1-7,14-15H,8-13H2 |
| InChIK | OSROBGCFVANLCD-UHFFFAOYSA-N |
| TotalMolweight | 444.938 |
| Molweight | 444.938 |
| MonoisotopicMass | 444.091055 |
| CLogP | 3.2732 |
| CLogS | -5.272 |
| H Acceptors | 6 |
| TotalSurfaceArea | 306.65 |
| Relative PSA | 0.20577 |
| PolarSurfaceArea | 77.11 |
| Druglikeness | -10.547 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.43333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 11 |
| Symmetricatoms | 7 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 8-[3-(benzenesulfonyl)-6-chloroquinolin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane | 2 - 8-[3-(benzenesulfonyl)-6-chloroquinolin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
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