MolName : (6Z)-6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
MolecularFormula : C27H23N6O3FS |
Smiles : N=C(/C1=C/c2cn(Cc(cccc3)c3F)c3c2cccc3)N2N=C(CC(N3CCOCC3)=O)SC2=NC1=O |
InChI : InChI=1S/C27H23FN6O3S/c28-21-7-3-1-5-17(21)15-33-16-18(19-6-2-4-8-22(19)33)13-20-25(29)34-27(30-26(20)36)38-23(31-34)14-24(35)32-9-11-37-12-10-32/h1-8,13,16,29H,9-12,14-15H2 |
InChIK : JUIZTIUGPMHXGM-UHFFFAOYSA-N |
TotalMolweight : 530.583 |
Molweight : 530.583 |
MonoisotopicMass : 530.153637 |
CLogP : 1.558 |
CLogS : -2.57 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 379.78 |
Relative PSA : 0.27953 |
PolarSurfaceArea : 128.65 |
Druglikeness : 5.192 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB |
Shape Index : 0.52632 |
Fragments : 1 |
Non HAtoms : 38 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 5 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |