LigandBoxID:D00825

NAME:Sertraline hydrochloride;Zoloft
SMILES: CNC2CCC(c1ccc(c(c1)[Cl])[Cl])c3ccccc32

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D00825

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C17H18NCl2 307.244 1 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
0 2 -4.0101 -12.2798
LOGS LOGP    
-6.1572 6.1287    

Links to the same SMILES compounds

LIGANDBOX C07246 D02360 HTS1610-00000147 HTS1610-00000148 HTS1610-00164808
HTS1610-00164809 HTS1610-00327623 HTS1610-00327624 KSH2016-00060950 KSH2016-03965582 PDB_SRE
CHEMBL CHEMBL1415862 CHEMBL1709 CHEMBL1788361 CHEMBL190573 CHEMBL252744
CHEMBL284994 CHEMBL809
ZINC ZINC00004677 ZINC01853550 ZINC03831444 ZINC03831445
PUBCHEM 10073777 10479278 11078406 11189380 11189429
11214158 11224898 11247033 11247657 11258200 11270148
11280864 11327811 11338642 11340225 11406552 11429370
11439982 11453860 11517785 11570272 11722782 13408686
13408687 13408688 16049418 16049485 16049486 16049487
16049488 16049558 1616961 16759252 18600608 18647614
22222721 22840180 25216637 25216769 25216770 25216771
25216772 25216773 25216774 25216903 25216904 40467234
44410463 45040391 451082 46178876 46782916 50986904
5203 54375 54390675 57608878 6093397 63009
6564137 68617 6919073 9865822 9882979 9914552
9955792 9960667


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