8-(4-chlorophenyl)sulfonyl-9-pyrrolidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline
Formula:C21H19N2O4ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
8-(4-chlorophenyl)sulfonyl-9-pyrrolidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline is a drug-like molecule.
| MolName | 8-(4-chlorophenyl)sulfonyl-9-pyrrolidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline |
| MolecularFormula | C21H19N2O4ClS |
| Smiles | O=S(c(cc1)ccc1Cl)(c(cnc(c1c2)cc3c2OCCO3)c1N1CCCC1)=O |
| InChI | InChI=1S/C21H19ClN2O4S/c22-14-3-5-15(6-4-14)29(25,26)20-13-23-17-12-19-18(27-9-10-28-19)11-16(17)21(20)24-7-1-2-8-24/h3-6,11-13H,1-2,7-10H2 |
| InChIK | VOTLIPSUYYZVCS-UHFFFAOYSA-N |
| TotalMolweight | 430.911 |
| Molweight | 430.911 |
| MonoisotopicMass | 430.075405 |
| CLogP | 3.7566 |
| CLogS | -5.498 |
| H Acceptors | 6 |
| TotalSurfaceArea | 296.24 |
| Relative PSA | 0.213 |
| PolarSurfaceArea | 77.11 |
| Druglikeness | -4.6812 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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-(4-chlorophenyl)sulfonyl-9-pyrrolidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline | 2 - 8-(4-chlorophenyl)sulfonyl-9-pyrrolidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline
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