|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
7
|
Hydrogen bond donors
|
5
|
Rotatable bonds
|
14
|
Topological polar surface area
|
153.6
|
Molecular weight
|
428.19
|
XLogP
|
1.15
|
No. Lipinski's rules broken
|
1
|
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
NC(=N)NCCCC(C(=O)O)NC(=O)CSCC(c1ccccc1)c1ccccc1
|
Isomeric SMILES
|
NC(=N)NCCC[C@@H](C(=O)O)NC(=O)CSCC(c1ccccc1)c1ccccc1
|
InChI
|
InChI=1S/C22H28N4O3S/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1
|
InChI Key
|
OVJFQPIFXZBDKN-IBGZPJMESA-N
|
|
|