MolName : (6Z)-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
MolecularFormula : C22H18N6O6S |
Smiles : N=C(/C1=C/c2ccc(-c3cc([N+]([O-])=O)ccc3)o2)N2N=C(CC(N3CCOCC3)=O)SC2=NC1=O |
InChI : InChI=1S/C22H18N6O6S/c23-20-16(11-15-4-5-17(34-15)13-2-1-3-14(10-13)28(31)32)21(30)24-22-27(20)25-18(35-22)12-19(29)26-6-8-33-9-7-26/h1-5,10-11,23H,6-9,12H2 |
InChIK : BVUDOHAXVORKLL-UHFFFAOYSA-N |
TotalMolweight : 494.487 |
Molweight : 494.487 |
MonoisotopicMass : 494.100854 |
CLogP : 0.5272 |
CLogS : -3.198 |
H Acceptors : 12 |
H Donors : 1 |
TotalSurfaceArea : 349.23 |
Relative PSA : 0.41182 |
PolarSurfaceArea : 182.68 |
Druglikeness : 2.277 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB; aromatic nitro |
Shape Index : 0.57143 |
Fragments : 1 |
Non HAtoms : 35 |
NonCHAtoms : 13 |
Electronegative Atoms : 13 |
Rotatable Bond : 5 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Amides : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |