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Table 6 Physicochemical properties of selected compounds in comparison with standard drugs

From: Virtual screening, pharmacokinetics, and molecular dynamics simulations studies to identify potent approved drugs for Chlamydia trachomatis treatment

Cpd no MW cLogP cLogS H–A H–D Violation TPSA R-Bond
16 315.284 1.864 − 3.903 8 2 Nil 116.74 5
23 341.188 2.992 − 4.374 6 2 Nil 115.71 3
32 354.148 3.146 − 5.357 7 2 Nil 107.51 4
36 420.473 6.868 − 6.523 4 2 1 61.69 6
37 427.499 4.673 − 5.985 8 2 Nil 116.74 8
39 368.31 3.564 − 4.239 6 2 Nil 80.15 6
44 402.406 1.920 − 5.6 10 2 Nil 153.33 6
50 393.236 3.618 − 4.216 6 3 Nil 91.15 6
51 375.336 1.369 − 3.701 10 2 Nil 135.2 8
Std1 349.41 − 1.657 − 1.565 7 3 Nil 138.02 4
Std2 460.438 − 2.184 − 1.43 11 7 2 210.85 2
Std3 554.588 − 3.011 − 2.953 15 4 2 287.82 8
Std4 494.883 − 1.578 − 2.166 11 7 2 201.85 2
  1. MW = molecular weight; cLogP = calculated logP; sLogS = solubility; H-A = hydrogen bond acceptor; H-D = hydrogen bond donor; TPSA = total polar surface area; R-Bond = rotatable bond; Std1 = ampicillin; Std2 = oxytetracycline; Std3 = chlortetracycline; Std4 = ceftriaxone