MolName : (6Z)-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
MolecularFormula : C25H23N5O4S |
Smiles : N=C(/C1=C/c(cc2)ccc2OCc2ccccc2)N2N=C(CC(N3CCOCC3)=O)SC2=NC1=O |
InChI : InChI=1S/C25H23N5O4S/c26-23-20(14-17-6-8-19(9-7-17)34-16-18-4-2-1-3-5-18)24(32)27-25-30(23)28-21(35-25)15-22(31)29-10-12-33-13-11-29/h1-9,14,26H,10-13,15-16H2 |
InChIK : OVUQIDAFGVOOGD-UHFFFAOYSA-N |
TotalMolweight : 489.555 |
Molweight : 489.555 |
MonoisotopicMass : 489.147075 |
CLogP : 1.2756 |
CLogS : -2.619 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 359.63 |
Relative PSA : 0.3039 |
PolarSurfaceArea : 132.95 |
Druglikeness : 6.532 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB |
Shape Index : 0.62857 |
Fragments : 1 |
Non HAtoms : 35 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 6 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 6 |
Amides : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |