LigandBoxID:D07538

NAME:Bosentan
SMILES: OCCOc4nc(c1ncccn1)nc(c4Oc3ccccc3OC)NS(c2ccc(C(C)(C)C)cc2)(=O)=O

2D 3D

SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D07538

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C27H29N5O6S 551.623 0 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
10 0 -1.1820 -9.0635
LOGS LOGP    
-7.7961 3.0035    

Links to the same SMILES compounds

LIGANDBOX D01227 HTS1610-00124730
CHEMBL CHEMBL175616 CHEMBL957
ZINC ZINC01538857
PUBCHEM 104865 11205284 185462 23286408 23658579
25207767 25217739 25217741 25217742 25217872 44128753
44128825 44387533 44513825 44513826 44514136 44514137
44514138 44514139 44514423 44514424 46911549 49849576
49849577 49849578 52938485 54341217 56970618 57538923
59233864 59233866 59233869 59233872 59233876 59253435
59818114 59818116 59818118 59818120 59818123 59818126
59818129 59818130 59818133 59818134 59818141 59818142
59818150 9854547 9876644 9919261


[Back to top page]