MolName : (6Z)-6-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
MolecularFormula : C26H23N5O6S |
Smiles : N=C(/C1=C/c(cc2)ccc2OCc(cc2)cc3c2OCO3)N2N=C(CC(N3CCOCC3)=O)SC2=NC1=O |
InChI : InChI=1S/C26H23N5O6S/c27-24-19(25(33)28-26-31(24)29-22(38-26)13-23(32)30-7-9-34-10-8-30)11-16-1-4-18(5-2-16)35-14-17-3-6-20-21(12-17)37-15-36-20/h1-6,11-12,27H,7-10,13-15H2 |
InChIK : GKMRWFSKCTZRRQ-UHFFFAOYSA-N |
TotalMolweight : 533.564 |
Molweight : 533.564 |
MonoisotopicMass : 533.136905 |
CLogP : 1.387 |
CLogS : -3.33 |
H Acceptors : 11 |
H Donors : 1 |
TotalSurfaceArea : 379.89 |
Relative PSA : 0.34034 |
PolarSurfaceArea : 151.41 |
Druglikeness : 6.5098 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB |
Shape Index : 0.60526 |
Fragments : 1 |
Non HAtoms : 38 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
Rotatable Bond : 6 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 12 |
Symmetricatoms : 4 |
Amides : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |