LigandBoxID:D08339

NAME:Pergolide;Permax
SMILES: CCCN1CC(CC4c3cccc2ncc(c32)CC41)CSC

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D08339

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C19H27N2S 315.504 1 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
0 4 -3.5272 -11.3507
LOGS LOGP    
-3.8295 4.7015    

Links to the same SMILES compounds

LIGANDBOX C07425 D00502 HTS1610-00246797 KSH2016-01633116
CHEMBL CHEMBL1180810 CHEMBL1275 CHEMBL1317978 CHEMBL1318657 CHEMBL1408844
CHEMBL144185 CHEMBL1553768 CHEMBL1617390 CHEMBL1624111 CHEMBL1880342 CHEMBL531
ZINC ZINC03786466 ZINC03831296 ZINC03831297 ZINC08830624
PUBCHEM 11292791 11392877 11865405 11865447 11865448
16757811 16757812 20617780 21871606 22814323 44288237
44363277 44363278 46782705 46782706 4745 47811
47812 47813 6093323 6604159 6604160 6604569
6604570 7048745 9852921 9972957


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