LigandBoxID:D09535

NAME:Mirabegron
SMILES: OC(c1ccccc1)CNCCc2ccc(NC(Cc3csc(n3)N)=O)cc2

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D09535

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C21H25N4O2S 397.522 1 6
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 1 -3.8852 -9.9110
LOGS LOGP    
-5.6145 2.7935    

Links to the same SMILES compounds

LIGANDBOX HTS1610-00651929 HTS1610-00651930
ZINC ZINC01996784 ZINC44136504 ZINC44136504
PUBCHEM 18319735 25256717 42636267 46782380 49831226
49849392 49849393 49855461 49855462 49855463 49855464
49855653 49855654 49855655 49855656 49855853 49855854
49855855 49855856 49855857 49856041 49856042 49856043
49856044 49856045 49856232 49856233 49856234 49856429
49856430 49856617 49856618 49856619 49856620 49856621
49856622 49856799 49856800 49856801 49856802 49856803
49856993 49856994 49856995 49856996 49856997 49857186
49857187 49857188 49857189 49857190 49857382 49857383
49857384 49857385 49857386 49857577 49857578 49857579
49857580 49857581 49857582 49857583 49857584 49857585
49857768 49857769 49857770 49857771 49857772 49857773
49857774 49857775 49857957 49857958 49857959 49857960
49857961 49857962 49857963 49857964 49857965 49858151
49858152 49858153 49858154 49858155 49858156 49858347
49858348 49858349 49858350 49858353 52916871 9865528


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