LigandBoxID:D01179

NAME:Duloxetine hydrochloride;Cymbalta
SMILES: CNCCC(c1cccs1)Oc3cccc2ccccc32

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D01179

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C18H20NOS 298.429 1 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
1 1 -4.0878 -11.0766
LOGS LOGP    
-5.3688 4.4892    

Links to the same SMILES compounds

LIGANDBOX D07880 HTS1610-00130362 HTS1610-00130363 PDB_29E
CHEMBL CHEMBL1175 CHEMBL1200328 CHEMBL1243041 CHEMBL336920 CHEMBL424660
ZINC ZINC01536779 ZINC01536780
PUBCHEM 10086118 10334821 10424838 11639633 11966283
11966284 11966296 11990810 122252 16738712 19830073
19830079 23649462 23656722 23658457 24816125 24816199
24848260 36688202 44181886 44229905 44229906 44229907
44229973 44473417 45039120 45114142 45358978 46781438
52938027 52938028 52938029 52938030 52938153 52939761
52939764 52939886 52939888 52939889 57369472 57383548
57383549 57515987 58297772 58297773 58297774 58297777
58297779 58297784 58297790 58297796 58297800 58297803
58297804 58297809 58297810 58297812 58297826 58297835
58297847 58297854 58297863 58297868 58297872 58297874
58297875 58297877 58297879 58297881 58297882 58297885
58297888 58297891 58297896 58297901 58297903 58297907
58297911 58918057 58918059 59762649 59762652 60834
60835 9870739


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