8-[3-(benzenesulfonyl)quinolin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
Formula:C22H22N2O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
8-[3-(benzenesulfonyl)quinolin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane is a drug-like molecule.
| MolName | 8-[3-(benzenesulfonyl)quinolin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane |
| MolecularFormula | C22H22N2O4S |
| Smiles | O=S(c1ccccc1)(c(cnc1ccccc11)c1N(CC1)CCC11OCCO1)=O |
| InChI | InChI=1S/C22H22N2O4S/c25-29(26,17-6-2-1-3-7-17)20-16-23-19-9-5-4-8-18(19)21(20)24-12-10-22(11-13-24)27-14-15-28-22/h1-9,16H,10-15H2 |
| InChIK | CDDJBTQEYIFONM-UHFFFAOYSA-N |
| TotalMolweight | 410.493 |
| Molweight | 410.493 |
| MonoisotopicMass | 410.130028 |
| CLogP | 2.6672 |
| CLogS | -4.536 |
| H Acceptors | 6 |
| TotalSurfaceArea | 291.23 |
| Relative PSA | 0.21667 |
| PolarSurfaceArea | 77.11 |
| Druglikeness | -11.047 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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)quinolin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane | 2 - 8-[3-(benzenesulfonyl)quinolin-4-yl]-1,4-dioxa-8-azaspiro[4.5]decane
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