(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-enenitrile
Formula:C22H17N3O3Cl2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(2,5-dichlorophenyl)sulfonyl-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-enenitrile |
| MolecularFormula | C22H17N3O3Cl2S |
| Smiles | N#C/C(/S(c(cc(cc1)Cl)c1Cl)(=O)=O)=C\c1cc2ccccc2nc1N1CCOCC1 |
| InChI | InChI=1S/C22H17Cl2N3O3S/c23-17-5-6-19(24)21(13-17)31(28,29)18(14-25)12-16-11-15-3-1-2-4-20(15)26-22(16)27-7-9-30-10-8-27/h1-6,11-13H,7-10H2 |
| InChIK | FECYJYSNLNLIBA-UHFFFAOYSA-N |
| TotalMolweight | 474.367 |
| Molweight | 474.367 |
| MonoisotopicMass | 473.036766 |
| CLogP | 3.9579 |
| CLogS | -7.049 |
| H Acceptors | 6 |
| TotalSurfaceArea | 334.06 |
| Relative PSA | 0.19955 |
| PolarSurfaceArea | 91.67 |
| Druglikeness | -2.4044 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.41935 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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