MolName : (6Z)-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
MolecularFormula : C25H22N6O6S |
Smiles : N=C(/C1=C/c(cc2)ccc2OCc(cccc2)c2[N+]([O-])=O)N2N=C(CC(N3CCOCC3)=O)SC2=NC1=O |
InChI : InChI=1S/C25H22N6O6S/c26-23-19(13-16-5-7-18(8-6-16)37-15-17-3-1-2-4-20(17)31(34)35)24(33)27-25-30(23)28-21(38-25)14-22(32)29-9-11-36-12-10-29/h1-8,13,26H,9-12,14-15H2 |
InChIK : SOTQEQWIYAARIK-UHFFFAOYSA-N |
TotalMolweight : 534.552 |
Molweight : 534.552 |
MonoisotopicMass : 534.132154 |
CLogP : 0.9364 |
CLogS : -3.079 |
H Acceptors : 12 |
H Donors : 1 |
TotalSurfaceArea : 383.3 |
Relative PSA : 0.36449 |
PolarSurfaceArea : 178.77 |
Druglikeness : 1.5346 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB; aromatic nitro |
Shape Index : 0.57895 |
Fragments : 1 |
Non HAtoms : 38 |
NonCHAtoms : 13 |
Electronegative Atoms : 13 |
Rotatable Bond : 7 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 10 |
Symmetricatoms : 4 |
Amides : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |