8-(benzenesulfonyl)-9-pyrrolidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline
Formula:C21H20N2O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
8-(benzenesulfonyl)-9-pyrrolidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline is a drug-like molecule.
| MolName | 8-(benzenesulfonyl)-9-pyrrolidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline |
| MolecularFormula | C21H20N2O4S |
| Smiles | O=S(c1ccccc1)(c(cnc(c1c2)cc3c2OCCO3)c1N1CCCC1)=O |
| InChI | InChI=1S/C21H20N2O4S/c24-28(25,15-6-2-1-3-7-15)20-14-22-17-13-19-18(26-10-11-27-19)12-16(17)21(20)23-8-4-5-9-23/h1-3,6-7,12-14H,4-5,8-11H2 |
| InChIK | IHEWCDFKRLUYBX-UHFFFAOYSA-N |
| TotalMolweight | 396.466 |
| Molweight | 396.466 |
| MonoisotopicMass | 396.114378 |
| CLogP | 3.1506 |
| CLogS | -4.762 |
| H Acceptors | 6 |
| TotalSurfaceArea | 280.82 |
| Relative PSA | 0.2247 |
| PolarSurfaceArea | 77.11 |
| Druglikeness | -13.599 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 10 |
| Symmetricatoms | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 8-(benzenesulfonyl)-9-pyrrolidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline | 2 - 8-(benzenesulfonyl)-9-pyrrolidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline
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