LigandBoxID:HTS2204-01862827-01

SMILES: CCOc2cc(C3NC(NC(=C3C(Nc1cccc(c1)[Cl])=O)C)=S)cc(c2OC)[Cl]

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

Namiki2204
NS-013120776-0000

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C21H21N3O3SCl2 466.388 0 3
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 1 -0.9719 -8.7865
mLOGS mLOGD mLOGPA  
-5.442 3.084 -5.124  

Links to the same SMILES compounds

LIGANDBOX KSH2210-02974478
PUBCHEM 19589320 51529587 51529588

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