LigandBoxID:PDB_CIE

NAME:CIE;2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO]CARBONYL]AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER;CHLORIMURON ETHYL
SMILES: CCOC(c2ccccc2S(NC(Nc1nc(cc(n1)OC)[Cl])=O)(=O)=O)=O

2D 3D

SDF file MOL2 file

Compound ID of the source

PDB_LIGAND
CIE(PDBeCHEM) CIE(ChemComp)

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C15H15N4O6SCl 414.825 0 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
8 0 -1.4406 -10.0114
LOGS LOGP    
-5.3421 1.4347    

Links to the same SMILES compounds

LIGANDBOX C10943
ZINC ZINC00900590
PUBCHEM 176144 198713 56160


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