LigandBoxID:KSH2016-01621659-01

SMILES: CCN2CCN(C(C2=O)=O)C(NC(c1ccccc1)C(NC3C(N4C(C(SC43)(C)C)C(=O)O)=O)=O)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

Kishida2016
KS122-1803221

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C23H26N5O7S 516.554 -1 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
7 4 1.4881 -4.6653
LOGS LOGP    
-2.9582 1.5089    

Links to the same SMILES compounds

LIGANDBOX C07361 C14034 D00466 D02251 D02505
D08380 HTS1610-00402879 HTS1610-00402880 HTS1610-02884873 HTS1610-02884874 KSH2016-01614982
KSH2016-02084122
ZINC ZINC03831344 ZINC03831345 ZINC03831346 ZINC03831347 ZINC03913937
ZINC03977927 ZINC05273679 ZINC09212401 ZINC11592731 ZINC11592732 ZINC11592733
ZINC43409584


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