MolName : (E)-3-phenylsulfanyl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]prop-2-en-1-one |
MolecularFormula : C22H22N4O3S |
Smiles : O=C(/C=C/Sc1ccccc1)N1CC(COc(cc2)ccc2-n2ncnc2)OCC1 |
InChI : InChI=1S/C22H22N4O3S/c27-22(10-13-30-21-4-2-1-3-5-21)25-11-12-28-20(14-25)15-29-19-8-6-18(7-9-19)26-17-23-16-24-26/h1-10,13,16-17,20H,11-12,14-15H2/t20-/m1/s1 |
InChIK : BVFQHGCTEIDFAW-HXUWFJFHSA-N |
TotalMolweight : 422.508 |
Molweight : 422.508 |
MonoisotopicMass : 422.141261 |
CLogP : 2.0981 |
CLogS : -3.524 |
H Acceptors : 7 |
TotalSurfaceArea : 325.58 |
Relative PSA : 0.25459 |
PolarSurfaceArea : 94.78 |
Druglikeness : 4.8842 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
Amides : 1 |
Aromatic Nitrogens : 3 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |