###################### ## lead-like filter ## ###################### #Lipinski's violations max_lipinski = None #filter by molecular weight inf_mw = 150 sup_mw = 450 #Sum of hydrogen bond donors and acceptors inf_hb = None sup_hb = None #hydrogen bond donors inf_hbd = 0 sup_hbd = 4 #hydrogen bond acceptors inf_hba = 0 sup_hba = 7 #heavy atoms inf_hva = None sup_hva = None #number of rotable bonds inf_nbb = 0 sup_nbb = 9 #number of rigid bonds inf_nrb = None sup_nrb = 30 #number of rings inf_nc = 0 sup_nc = 4 #size of the largest ring max_ring = 18 #Polar Surface Area inf_psa = 0.0 sup_psa = 160.0 #LogP inf_logp = -3 sup_logp = 4 #number of formal charges inf_cf = 0 sup_cf = 4 #sum of formal charges inf_sc = -4 sup_sc = 4 #number of stereocenters inf_ch = 0 sup_ch = 2 #ratio carbons / heteroatoms inf_c = 3 #minimum number of carbon atoms sup_c = 35 #maximum number of carbon atoms inf_h = 1 #minimum number of heteroatoms sup_h = 15 #maximum number of heteroatoms inf_r = 0.0 #minimum ratio sup_r = 1.1 #maximum ratio