LigandBoxID:KSH2016-03149157-01

SMILES: CCCNC(CN3C(CSC(c4c(C(C)(C)C)nn(c43)c2cccc(c2C)C)c1cccc(c1)[Cl])=O)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

Kishida2016
KS131-3534128

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C29H35N4O2SCl 539.143 0 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 1 -0.4380 -8.7194
LOGS LOGP    
-8.3527 6.0845    
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