8-(4-chlorophenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline
Formula:C22H21N2O4ClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
8-(4-chlorophenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline is a drug-like molecule.
| MolName | 8-(4-chlorophenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline |
| MolecularFormula | C22H21N2O4ClS |
| Smiles | O=S(c(cc1)ccc1Cl)(c(cnc(c1c2)cc3c2OCCO3)c1N1CCCCC1)=O |
| InChI | InChI=1S/C22H21ClN2O4S/c23-15-4-6-16(7-5-15)30(26,27)21-14-24-18-13-20-19(28-10-11-29-20)12-17(18)22(21)25-8-2-1-3-9-25/h4-7,12-14H,1-3,8-11H2 |
| InChIK | XMWSMVQMJZLCLU-UHFFFAOYSA-N |
| TotalMolweight | 444.938 |
| Molweight | 444.938 |
| MonoisotopicMass | 444.091055 |
| CLogP | 4.0986 |
| CLogS | -5.768 |
| H Acceptors | 6 |
| TotalSurfaceArea | 310 |
| Relative PSA | 0.20355 |
| PolarSurfaceArea | 77.11 |
| Druglikeness | -6.1668 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| 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 | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 8-(4-chlorophenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline | 2 - 8-(4-chlorophenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline
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