MolName : (6Z)-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[(5-phenylfuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
MolecularFormula : C22H19N5O4S |
Smiles : N=C(/C1=C/c2ccc(-c3ccccc3)o2)N2N=C(CC(N3CCOCC3)=O)SC2=NC1=O |
InChI : InChI=1S/C22H19N5O4S/c23-20-16(12-15-6-7-17(31-15)14-4-2-1-3-5-14)21(29)24-22-27(20)25-18(32-22)13-19(28)26-8-10-30-11-9-26/h1-7,12,23H,8-11,13H2 |
InChIK : PHIIUFYSERMMCS-UHFFFAOYSA-N |
TotalMolweight : 449.49 |
Molweight : 449.49 |
MonoisotopicMass : 449.115775 |
CLogP : 0.8664 |
CLogS : -2.738 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 325.56 |
Relative PSA : 0.34832 |
PolarSurfaceArea : 136.86 |
Druglikeness : 7.2592 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB |
Shape Index : 0.59375 |
Fragments : 1 |
Non HAtoms : 32 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 4 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 7 |
Symmetricatoms : 4 |
Amides : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |