LigandBoxID:KSH2017-02383095-01

SMILES: C1CC(Cn3cnc(c3)CNC(C2(Cc4cccc(C(F)(F)F)c4)CCS(CC2)(=O)=O)=O)C1

2D 3D

SDF file MOL2 file

Compound ID of the source

Kishida2017
KL-001-2312-378

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C23H28N3O3F3S 483.554 0 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 0 -0.6655 -9.2183
LOGS LOGP    
-6.418 5.109    
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