LigandBoxID:D08525

NAME:Sotalol;Darob mite
SMILES: CC(NCC(c1ccc(NS(=O)(=O)C)cc1)O)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D08525

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C12H21N2O3S 273.376 1 4
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 1 -3.8649 -12.0207
LOGS LOGP    
-2.0044 1.4512    

Links to the same SMILES compounds

LIGANDBOX C07309 D01026 D03732 HTS1610-00736694 HTS1610-00736695
HTS1610-00736696 HTS1610-00736697 KSH2016-01572777 KSH2016-03557680
CHEMBL CHEMBL1700 CHEMBL252310 CHEMBL252312 CHEMBL471
ZINC ZINC00004166 ZINC00896819
PUBCHEM 119259 165245 174783 21580808 22295696
23615967 25271864 28125493 44336998 45371387 5253
57369408 57369409 6101895 66245 9796652 9937267


[Back to top page]