MolName : [4-[(Z)-[5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-chlorobenzoate |
MolecularFormula : C25H20N5O5ClS |
Smiles : N=C(/C1=C/c(cc2)ccc2OC(c(cc2)ccc2Cl)=O)N2N=C(CC(N3CCOCC3)=O)SC2=NC1=O |
InChI : InChI=1S/C25H20ClN5O5S/c26-17-5-3-16(4-6-17)24(34)36-18-7-1-15(2-8-18)13-19-22(27)31-25(28-23(19)33)37-20(29-31)14-21(32)30-9-11-35-12-10-30/h1-8,13,27H,9-12,14H2 |
InChIK : WGZHPMVISNWZFL-UHFFFAOYSA-N |
TotalMolweight : 537.983 |
Molweight : 537.983 |
MonoisotopicMass : 537.087367 |
CLogP : 1.964 |
CLogS : -3.484 |
H Acceptors : 10 |
H Donors : 1 |
TotalSurfaceArea : 379.04 |
Relative PSA : 0.32274 |
PolarSurfaceArea : 150.02 |
Druglikeness : 6.5189 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB |
Shape Index : 0.62162 |
Fragments : 1 |
Non HAtoms : 37 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
Rotatable Bond : 6 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 6 |
Amides : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |