MolName : 5-amino-6-[(Z)-indol-3-ylidenemethyl]-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
MolecularFormula : C20H18N6O3S |
Smiles : NC(N1N=C(CC(N2CCOCC2)=O)SC1=N1)=C(/C=C2/c(cccc3)c3N=C2)C1=O |
InChI : InChI=1S/C20H18N6O3S/c21-18-14(9-12-11-22-15-4-2-1-3-13(12)15)19(28)23-20-26(18)24-16(30-20)10-17(27)25-5-7-29-8-6-25/h1-4,9,11H,5-8,10,21H2 |
InChIK : KQJFPBOPBOUCRE-UHFFFAOYSA-N |
TotalMolweight : 422.468 |
Molweight : 422.468 |
MonoisotopicMass : 422.116109 |
CLogP : 0.0803 |
CLogS : -3.246 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 298.5 |
Relative PSA : 0.37008 |
PolarSurfaceArea : 138.25 |
Druglikeness : 6.8434 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : polar activated DB |
Shape Index : 0.56667 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 3 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Amides : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |