LigandBoxID:HTS2204-01486306-01

SMILES: COc1ccc(NC(CC4C(N(c2ccc(cc2)N(C)C)C(N4CCc3ccc(c(c3)OC)OC)=S)=O)=O)cc1

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

Namiki2204
NS-012650585-0000

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C30H34N4O5S 562.690 0 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
5 1 -0.6363 -8.1858
mLOGS mLOGD mLOGPA  
-4.355 2.963 -5.129  
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