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Total Surface Area
TPSA
cLogS
MW
cLogP
H-Acceptors
H-Donors
Ro5 violations
Druglikeness
DrugScore
3990 3990.mol2, BDB-kin3990.pdbqt 449,32 140,38 -6,726 590,77 5,766 6 4 2 2,406 0,227457639600593
3991 3991.mol2, BDB-kin3991.pdbqt 287,28 129,76 -5,442 374,491 4,0662 4 2 0 -6,9514 0,271893252900381
3993 3993.mol2, BDB-kin3993.pdbqt 203,59 55,73 -4,34 267,283 3,0014 4 0 0 -5,2948 0,137049852557172
3994 3994.mol2, BDB-kin3994.pdbqt 314,8 129,76 -5,982 402,545 4,975 4 2 0 -10,451 0,211207659209492
3995 3995.mol2, BDB-kin3995.pdbqt 318,72 173,82 -4,986 442,519 2,5114 8 2 0 -4,8653 0,303390722490827
3996 3996.mol2, BDB-kin3996.pdbqt 323,92 168,36 -4,788 438,575 3,1356 6 4 0 -0,038073 0,452436894467003
3997 3997.mol2, BDB-kin3997.pdbqt 354,32 140,38 -4,62 466,628 3,8386 6 4 0 1,4149 0,50628810901893
3998 3998.mol2, BDB-kin3998.pdbqt 374,32 158,84 -5,194 498,626 3,309 8 4 0 0,6825 0,41889077276017
3999 3999.mol2, BDB-kin3999.pdbqt 376,52 122,8 -3,896 494,682 4,3716 6 2 0 2,3318 0,523920194536554
4000 4000.mol2, BDB-kin4000.pdbqt 449,32 140,38 -7,634 590,77 7,256 6 4 2 0,8069 0,154584308426098
4001 4001.mol2, BDB-kin4001.pdbqt 476,84 140,38 -7,266 618,824 6,6748 6 4 2 1,2949 0,168678138447636
4002 4002.mol2, BDB-kin4002.pdbqt 556,86 192,98 -7,548 734,896 6,5008 10 4 2 -0,90333 0,107861546292542
4003 4003.mol2, BDB-kin4003.pdbqt 525,04 214,98 -7,292 706,842 5,645 10 6 3 1,2821 0,176126502353833
4004 4004.mol2, BDB-kin4004.pdbqt 569,56 233,44 -6,956 766,894 5,8094 12 6 4 -0,86205 0,123815202331732
4005 4005.mol2, BDB-kin4005.pdbqt 537,74 255,44 -6,7 738,84 4,9536 12 8 3 1,2821 0,204919274795357
4006 4006.mol2, BDB-kin4006.pdbqt 504,36 140,38 -7,49 646,878 7,535 6 4 2 1,5001 0,15050704344776
4007 4007.mol2, BDB-kin4007.pdbqt 557,26 198,58 -7,016 732,928 4,652 10 6 2 0,3161 0,184929446578713
4008 4008.mol2, BDB-kin4008.pdbqt 591,66 198,58 -8,496 840,868 5,6206 10 6 3 -22,425 8,82640323577325E-02
4010 4010.mol2, BDB-kin4010.pdbqt 554,34 192,98 -7,288 734,896 5,6004 10 4 2 3,9755 0,193489093166456
4011 4011.mol2, BDB-kin4011.pdbqt 487,02 180,84 -6,468 650,822 4,6312 8 6 2 1,3429 0,241470251801873
These data are only available for scientific research purposes.