MolName : (6Z)-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
MolecularFormula : C27H27N5O5S |
Smiles : N=C(/C1=C/c(cc2)ccc2OCCCOc2ccccc2)N2N=C(CC(N3CCOCC3)=O)SC2=NC1=O |
InChI : InChI=1S/C27H27N5O5S/c28-25-22(17-19-7-9-21(10-8-19)37-14-4-13-36-20-5-2-1-3-6-20)26(34)29-27-32(25)30-23(38-27)18-24(33)31-11-15-35-16-12-31/h1-3,5-10,17,28H,4,11-16,18H2 |
InChIK : VLXIMKKQZIJMSQ-UHFFFAOYSA-N |
TotalMolweight : 533.607 |
Molweight : 533.607 |
MonoisotopicMass : 533.17329 |
CLogP : 1.7369 |
CLogS : -2.816 |
H Acceptors : 10 |
H Donors : 1 |
TotalSurfaceArea : 397.15 |
Relative PSA : 0.30037 |
PolarSurfaceArea : 142.18 |
Druglikeness : 6.3758 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB |
Shape Index : 0.65789 |
Fragments : 1 |
Non HAtoms : 38 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 9 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 12 |
Symmetricatoms : 6 |
Amides : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |