|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
6
|
Hydrogen bond donors
|
0
|
Rotatable bonds
|
6
|
Topological polar surface area
|
132.98
|
Molecular weight
|
572.2
|
XLogP
|
4.8
|
No. Lipinski's rules broken
|
0
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
C1CN2CCC1C(C2)c1nsnc1OCC#Cc1cccc(c1)C#CCOc1nsnc1C1CN2CCC1CC2
|
Isomeric SMILES
|
C1CN2CCC1C(C2)c1nsnc1OCC#Cc1cccc(c1)C#CCOc1nsnc1C1CN2CCC1CC2
|
InChI
|
InChI=1S/C30H32N6O2S2/c1-4-21(6-2-16-37-29-27(31-39-33-29)25-19-35-12-8-23(25)9-13-35)18-22(5-1)7-3-17-38-30-28(32-40-34-30)26-20-36-14-10-24(26)11-15-36/h1,4-5,18,23-26H,8-17,19-20H2
|
InChI Key
|
TYLFZULSDOOCRC-UHFFFAOYSA-N
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
|