MolName : 1-[2-[(5-chloropyridin-2-yl)oxymethyl]morpholin-4-yl]-2-[(E)-2-phenylethenyl]sulfonylethanone |
MolecularFormula : C20H21N2O5ClS |
Smiles : O=C(CS(/C=C/c1ccccc1)(=O)=O)N1CC(COc(cc2)ncc2Cl)OCC1 |
InChI : InChI=1S/C20H21ClN2O5S/c21-17-6-7-19(22-12-17)28-14-18-13-23(9-10-27-18)20(24)15-29(25,26)11-8-16-4-2-1-3-5-16/h1-8,11-12,18H,9-10,13-15H2/t18-/m1/s1 |
InChIK : MQBOHMQQZFPUNQ-GOSISDBHSA-N |
TotalMolweight : 436.915 |
Molweight : 436.915 |
MonoisotopicMass : 436.08597 |
CLogP : 1.6428 |
CLogS : -3.444 |
H Acceptors : 7 |
TotalSurfaceArea : 318.13 |
Relative PSA : 0.23934 |
PolarSurfaceArea : 94.18 |
Druglikeness : 0.66581 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.65517 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 3 |
Amides : 1 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |