Compound | Score | DG | S(hbond) | S(metal) | S(lipo) | DE(clash) | DE(int) |
---|---|---|---|---|---|---|---|
13a | 33.75 | −38.96 | 1.77 | 0.00 | 290.03 | 0.79 | 4.43 |
13b | 32.60 | −36.75 | 2.67 | 0.00 | 244.12 | 0.75 | 3.40 |
13c | 40.43 | −45.28 | 1.94 | 0.00 | 342.10 | 0.75 | 4.10 |
13d | 33.17 | −37.99 | 2.69 | 0.00 | 251.40 | 2.10 | 2.72 |
13e | 36.23 | −40.09 | 3.56 | 0.00 | 246.17 | 0.11 | 3.75 |
13f | 31.89 | −35.41 | 2.70 | 0.00 | 229.21 | 0.09 | 3.43 |
13g | 38.65 | −42.06 | 3.58 | 0.00 | 257.62 | 1.20 | 2.20 |
13h | 36.19 | −40.46 | 3.52 | 0.00 | 246.84 | 2.42 | 1.85 |
13i | 38.03 | −42.37 | 3.58 | 0.00 | 260.74 | 1.87 | 2.47 |
13j | 36.76 | −40.21 | 2.34 | 0.00 | 277.60 | 0.28 | 3.18 |
13k | 38.84 | −41.32 | 2.98 | 0.00 | 267.56 | 0.08 | 2.40 |
13l | 38.17 | −41.17 | 1.94 | 0.00 | 297.19 | 0.47 | 2.52 |
13m | 33.96 | −40.00 | 2.91 | 0.00 | 265.74 | 2.71 | 3.32 |
13n | 35.60 | −39.63 | 2.61 | 0.00 | 271.34 | 0.05 | 3.99 |
13o | 35.66 | −38.89 | 2.39 | 0.00 | 277.42 | 0.46 | 2.76 |
13p | 39.07 | −47.49 | 2.12 | 0.00 | 346.07 | 3.77 | 4.65 |
13q | 38.39 | −42.34 | 3.52 | 0.00 | 261.98 | 0.56 | 3.39 |
Ibuprofen | 21.39 | −22.32 | 2.05 | 0.00 | 132.11 | 0.10 | 0.84 |