|
Selected 17 compounds (Total Score > 8 and C score > 3)
|
|---|
|
Surflex-Dock Docking Results
|
Lipinski’s Properties
|
|---|
|
Name
|
Total Score
|
Crash
|
Polar
|
D score
|
PMF score
|
G score
|
Chem score
|
C score
|
H-bond Acceptor
|
H-bond Donor
|
Molecular weight
|
cLogP
|
|---|
|
AMC8
|
8.3455
|
−2.1334
|
3.1423
|
− 150.1913
|
− 13.5711
|
−92.1301
|
− 23.2483
|
4
|
6
|
3
|
343.3737
|
2.2664
|
|
BBE4
|
8.0406
|
−1.684
|
5.2925
|
−118.3739
|
−9.5793
|
−205.3034
|
−22.8193
|
4
|
4
|
3
|
285.3377
|
1.782
|
|
JC24
|
8.6122
|
−2.588
|
4.8921
|
−142.4306
|
−49.9801
|
−227.2735
|
− 22.9057
|
4
|
8
|
4
|
390.3839
|
0.7192
|
|
JSYB21
|
9.122
|
−3.9792
|
4.8938
|
− 196.7893
|
9.5743
|
− 279.8751
|
−15.2224
|
4
|
13
|
6
|
478.4444
|
−2.0499
|
|
JSYB4 (RA)
|
8.4245
|
−2.2637
|
7.6215
|
−127.2991
|
−17.5161
|
− 184.1398
|
−20.575
|
4
|
8
|
5
|
360.3148
|
1.0996
|
|
KR_BK_10
|
8.0976
|
−0.9089
|
3.8661
|
−127.2817
|
−26.3626
|
− 220.0721
|
− 21.0439
|
5
|
7
|
4
|
378.4162
|
0.7522
|
|
KR_BK_16
|
8.4383
|
−0.6405
|
3.648
|
−123.7665
|
−14.3909
|
− 188.1732
|
−20.8374
|
5
|
6
|
3
|
360.401
|
1.6347
|
|
KR_BM_41
|
8.1458
|
−0.6331
|
5.9054
|
− 113.8569
|
−42.814
|
−115.0421
|
−23.1057
|
4
|
7
|
5
|
302.2357
|
1.5037
|
|
KR_CT_11
|
8.1698
|
−2.3809
|
1.0128
|
−148.0841
|
14.7862
|
− 253.8318
|
−18.5355
|
5
|
8
|
0
|
469.5268
|
3.0063
|
|
KR_HV_6
|
9.3254
|
−3.3264
|
4.8485
|
−153.1333
|
21.5821
|
−286.7884
|
−14.5041
|
4
|
10
|
6
|
416.4196
|
−1.1732
|
|
KR_HV_8
|
8.5056
|
−2.7215
|
4.3782
|
−155.9434
|
20.9705
|
− 231.0792
|
−15.0293
|
4
|
10
|
6
|
422.4673
|
−0.0712
|
|
KR_HV_9
|
9.3382
|
−2.5547
|
4.3424
|
− 152.7992
|
1.4948
|
− 265.2069
|
−12.6789
|
5
|
10
|
6
|
415.4117
|
−1.2102
|
|
KR_TR_6
|
8.3868
|
−1.8635
|
5.3265
|
−133.4614
|
−16.3225
|
−214.3578
|
−26.3579
|
5
|
5
|
3
|
313.3478
|
2.4172
|
|
SKB54
|
8.1219
|
−4.7382
|
6.1257
|
−206.3804
|
−25.3407
|
− 297.2112
|
−12.7596
|
5
|
12
|
8
|
448.4184
|
−2.2472
|
|
SRE10 (RAME)
|
8.9192
|
−1.7056
|
5.7246
|
− 138.018
|
−15.4552
|
−206.3927
|
−20.5586
|
4
|
8
|
4
|
374.3414
|
1.3942
|
|
TBDE6
|
8.0693
|
−1.0091
|
7.043
|
−112.1842
|
−36.4047
|
−40.4333
|
−26.3986
|
4
|
7
|
5
|
302.2357
|
1.5037
|
|
WBCC44
|
8.9582
|
−3.684
|
3.125
|
−178.3426
|
19.0338
|
− 289.5232
|
− 21.5875
|
4
|
11
|
4
|
466.4352
|
0.3119
|
