|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
5
|
Hydrogen bond donors
|
0
|
Rotatable bonds
|
6
|
Topological polar surface area
|
100.36
|
Molecular weight
|
448.14
|
XLogP
|
5.34
|
No. Lipinski's rules broken
|
1
|
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
Cc1sc(c(n1)C(=O)N1CCCC1Cc1nnc(o1)c1ccccc1)c1ccccc1F
|
Isomeric SMILES
|
Cc1nc(c(s1)c1ccccc1F)C(=O)N1CCC[C@H]1Cc1nnc(o1)c1c([3H])cccc1[3H]
|
InChI
|
InChI=1S/C24H21FN4O2S/c1-15-26-21(22(32-15)18-11-5-6-12-19(18)25)24(30)29-13-7-10-17(29)14-20-27-28-23(31-20)16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-14H2,1H3/t17-/m0/s1/i8T,9T
|
InChI Key
|
HYBZWVLPALMACV-JQGZANCBSA-N
|
|
|