LigandBoxID:HTS2204-06962117-01

SMILES: COc2c(C(N(C)C)=O)cc(cc2S(NC1CCCCC1N(C)C)(=O)=O)[Cl]

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

Namiki2204
NS-043651366-0000

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C18H28N3O4SCl 417.957 0 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 2 -4.1589 -12.3564
mLOGS mLOGD mLOGPA  
-2.812 1.818 -4.493  

Links to the same SMILES compounds

PUBCHEM 166188492

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