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Total Surface Area
TPSA
cLogS
MW
cLogP
H-Acceptors
H-Donors
Ro5 violations
Druglikeness
DrugScore
100604 BDB-cJNK100604.mol2, BDB-cJNK100604.pdbqt 357,75 94,17 -5,652 472,496 3,682 8 1 0 1,6317 0,436005560461334
102599 BDB-cJNK102599.mol2, BDB-cJNK102599.pdbqt 464,6 112,05 -5,803 621,848 4,6134 10 1 1 7,5644 0,310182438328201
16007 BDB-cJNK16007.mol2, BDB-cJNK16007.pdbqt 260,25 115,82 -4,651 346,349 2,2329 8 4 0 2,045 0,676085528370478
100476 BDB-cJNK100476.mol2, BDB-cJNK100476.pdbqt 326,29 130,84 -5,36 468,92 2,4678 8 2 0 5,6713 0,540018553693558
100519 BDB-cJNK100519.mol2, BDB-cJNK100519.pdbqt 324,01 65,54 -6,259 432,91 3,8542 6 1 0 4,47 0,451413407119509
50338280 BDB-cJNK50338280.mol2, BDB-cJNK50338280.pdbqt 257,56 96,53 -4,334 340,402 3,3521 5 1 0 0,60957 0,588524371631769
100536 BDB-cJNK100536.mol2, BDB-cJNK100536.pdbqt 346,97 103,01 -6,439 480,975 3,9838 7 1 0 4,8809 0,400669282977503
102579 BDB-cJNK102579.mol2, BDB-cJNK102579.pdbqt 418,39 113,55 -5,321 542,686 3,6472 10 2 1 0,090253 0,333452968269455
100520 BDB-cJNK100520.mol2, BDB-cJNK100520.pdbqt 369,61 108,06 -6,455 523,012 2,9408 8 1 1 2,9796 0,391788196480054
104973 BDB-cJNK104973.mol2, BDB-cJNK104973.pdbqt 284,85 109,66 -5,615 386,479 1,4906 8 2 0 4,0117 0,592480908800585
50373216 BDB-cJNK50373216.mol2, BDB-cJNK50373216.pdbqt 324,86 89,13 -4,999 447,51 3,1317 6 0 0 1,8235 0,322880583469059
102600 BDB-cJNK102600.mol2, BDB-cJNK102600.pdbqt 457,69 112,05 -6,05 619,832 4,3389 10 1 1 8,4703 0,311294539997673
100632 BDB-cJNK100632.mol2, BDB-cJNK100632.pdbqt 381,41 90,98 -7,073 511,02 4,7997 8 2 1 -29,666 0,157986266073169
50211439 BDB-cJNK50211439.mol2, BDB-cJNK50211439.pdbqt 301,16 85,94 -4,93 398,897 3,2016 7 3 0 4,3746 0,620225448726136
100648 BDB-cJNK100648.mol2, BDB-cJNK100648.pdbqt 343,02 84,42 -7,429 470,915 4,7413 7 1 0 0,93049 0,287903659707687
These data are only available for scientific research purposes.