|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
5
|
Hydrogen bond donors
|
1
|
Rotatable bonds
|
6
|
Topological polar surface area
|
80.91
|
Molecular weight
|
495.11
|
XLogP
|
5.2
|
No. Lipinski's rules broken
|
1
|
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
CC(Nc1ncnc2c1scc2C)CN1CCN(CC1)S(=C)(=C)c1ccc(c(c1)Cl)Cl
|
Isomeric SMILES
|
C[C@H](Nc1ncnc2c1scc2C)CN1CCN(CC1)S(=C)(=C)c1ccc(c(c1)Cl)Cl
|
InChI
|
InChI=1S/C22H27Cl2N5S2/c1-15-13-30-21-20(15)25-14-26-22(21)27-16(2)12-28-7-9-29(10-8-28)31(3,4)17-5-6-18(23)19(24)11-17/h5-6,11,13-14,16H,3-4,7-10,12H2,1-2H3,(H,25,26,27)/t16-/m0/s1
|
InChI Key
|
WBVRCGUUZYPAGR-INIZCTEOSA-N
|
|
|