MolName : (E)-3-phenylsulfanyl-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one |
MolecularFormula : C22H21N3O3S |
Smiles : O=C(/C=C/Sc1ccccc1)N1CC(COc2ncnc3ccccc23)OCC1 |
InChI : InChI=1S/C22H21N3O3S/c26-21(10-13-29-18-6-2-1-3-7-18)25-11-12-27-17(14-25)15-28-22-19-8-4-5-9-20(19)23-16-24-22/h1-10,13,16-17H,11-12,14-15H2/t17-/m1/s1 |
InChIK : FRPIYFMZFAKGPQ-QGZVFWFLSA-N |
TotalMolweight : 407.493 |
Molweight : 407.493 |
MonoisotopicMass : 407.130362 |
CLogP : 3.1581 |
CLogS : -4.434 |
H Acceptors : 6 |
TotalSurfaceArea : 311.22 |
Relative PSA : 0.24426 |
PolarSurfaceArea : 89.85 |
Druglikeness : 3.1441 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.62069 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 2 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |