Our aim is to design new generation sulfonylureas that contain two pharmacophore groups such as sulfonylurea and pyrimidinone that shows herbicidal activity whereas the literature data (and patents received). Before synthesis, molecular docking calculations (Induced fit docking) of the compounds to be synthesized was be made with Schrödinger suite (2020) software and docking scores were determined. All the new type of ligands has better results rather than commercial sulfonylureas. For the synthesis of them, it was chosen related to IFD ligand interactions. Then, the in vitro herbicidal activities of these new type of ligands on the ALS enzyme to be isolated from green peas was performed due to Ray's method. The giving best results ligands also compared with commercial sulfonylureas groups. For metal-based complexes of these ligands’ synthesis, it was used molecular dynamics to choose best ligand metal complexes. According to MD, it will be synthesized metal-based complexes and performed again in vitro herbicidal activities like before. Briefly, our study was designed new type of sulfonylureas and their metal complexes to give a solution herbicidal resistance problem. For this aim, it was used ADME, conformational search, molecular dockings, and dynamics computational methods to design and synthesize ligands in our lab.