MolName : (6Z)-6-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
MolecularFormula : C25H22N5O4ClS |
Smiles : N=C(/C1=C/c(cc2)cc(Cl)c2OCc2ccccc2)N2N=C(CC(N3CCOCC3)=O)SC2=NC1=O |
InChI : InChI=1S/C25H22ClN5O4S/c26-19-13-17(6-7-20(19)35-15-16-4-2-1-3-5-16)12-18-23(27)31-25(28-24(18)33)36-21(29-31)14-22(32)30-8-10-34-11-9-30/h1-7,12-13,27H,8-11,14-15H2 |
InChIK : WHMAOEBGQATEMW-UHFFFAOYSA-N |
TotalMolweight : 524 |
Molweight : 524 |
MonoisotopicMass : 523.108102 |
CLogP : 1.8816 |
CLogS : -3.355 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 375.05 |
Relative PSA : 0.2914 |
PolarSurfaceArea : 132.95 |
Druglikeness : 6.574 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB |
Shape Index : 0.61111 |
Fragments : 1 |
Non HAtoms : 36 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 6 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
Amides : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |