MolName : (6Z)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
MolecularFormula : C22H18N5O4ClS |
Smiles : N=C(/C1=C/c2ccc(-c3cccc(Cl)c3)o2)N2N=C(CC(N3CCOCC3)=O)SC2=NC1=O |
InChI : InChI=1S/C22H18ClN5O4S/c23-14-3-1-2-13(10-14)17-5-4-15(32-17)11-16-20(24)28-22(25-21(16)30)33-18(26-28)12-19(29)27-6-8-31-9-7-27/h1-5,10-11,24H,6-9,12H2 |
InChIK : SCGXDCPYETYRRV-UHFFFAOYSA-N |
TotalMolweight : 483.935 |
Molweight : 483.935 |
MonoisotopicMass : 483.076802 |
CLogP : 1.4724 |
CLogS : -3.474 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 340.98 |
Relative PSA : 0.33257 |
PolarSurfaceArea : 136.86 |
Druglikeness : 7.3025 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB |
Shape Index : 0.57576 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 4 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Amides : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |