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Total Surface Area
TPSA
cLogS
MW
cLogP
H-Acceptors
H-Donors
Ro5 violations
Druglikeness
DrugScore
50440174 50440174.mol2, BDB-kin50440174.pdbqt 350,2 182,94 -5,453 461,609 3,3522 8 3 0 -5,6582 0,123990583190173
50440175 50440175.mol2, BDB-kin50440175.pdbqt 330,68 156,92 -4,474 432,568 3,3188 7 2 0 -0,73112 0,420537079822099
50440176 50440176.mol2, BDB-kin50440176.pdbqt 339,2 182,94 -5,075 447,583 2,9929 8 3 0 -0,73112 0,381331811640814
50440177 50440177.mol2, BDB-kin50440177.pdbqt 352,96 182,94 -5,345 461,609 3,4473 8 3 0 -2,5376 0,167643802521054
50440178 50440178.mol2, BDB-kin50440178.pdbqt 301,68 173,71 -4,968 403,53 3,2376 7 3 0 -0,40512 0,430690620558487
50440179 50440179.mol2, BDB-kin50440179.pdbqt 360,81 203,17 -4,868 477,608 2,4725 9 4 0 -0,8615 0,374999613417103
50440180 50440180.mol2, BDB-kin50440180.pdbqt 369,24 208,03 -6,117 512,654 3,0541 9 3 1 -2,6942 0,227111897229853
50440181 50440181.mol2, BDB-kin50440181.pdbqt 362,89 208,03 -5,803 494,663 2,9533 9 3 0 2,3154 0,44685522101823
50440182 50440182.mol2, BDB-kin50440182.pdbqt 323,29 173,71 -5,371 435,547 3,1637 7 3 0 -2,2015 0,303616138946947
50440183 50440183.mol2, BDB-kin50440183.pdbqt 323,29 173,71 -5,371 435,547 3,1637 7 3 0 -2,2015 0,303616138946947
50440184 50440184.mol2, BDB-kin50440184.pdbqt 316,94 173,71 -5,057 417,557 3,0629 7 3 0 -0,8615 0,39024377165629
50440353 50440353.mol2, BDB-kin50440353.pdbqt 422,9 81,07 -8,589 531,658 6,6588 7 2 2 -0,1371 0,153437291905655
50440354 50440354.mol2, BDB-kin50440354.pdbqt 361,64 81,07 -7,266 455,56 5,2407 7 2 1 0,093662 0,244541556989314
50440906 50440906.mol2, BDB-kin50440906.pdbqt 272,65 73,79 -3,76 355,404 1,4771 7 0 0 4,5588 0,483157648496156
50441056 50441056.mol2, BDB-kin50441056.pdbqt 165,67 86 -1,553 232,263 1,7916 4 2 0 1,4002 0,8531426028933
50441057 50441057.mol2, BDB-kin50441057.pdbqt 184,28 106,23 -1,711 262,288 1,872 5 3 0 2,077 0,883127607927646
50441089 50441089.mol2, BDB-kin50441089.pdbqt 232,48 80,91 -4,246 294,313 2,4782 6 1 0 0,78734 0,655677575234734
50441090 50441090.mol2, BDB-kin50441090.pdbqt 208,44 70,67 -4,536 266,303 1,9129 5 2 0 2,2841 0,731393302352147
50441140 50441140.mol2, BDB-kin50441140.pdbqt 309,73 113,47 -5,12 406,533 4,8294 5 1 0 0,75027 0,15030084006943
50440355 50440355.mol2, BDB-kin50440355.pdbqt 382,66 103,19 -7,659 486,574 4,9436 9 2 0 0,093662 0,236564269229523
These data are only available for scientific research purposes.