Molecular Properties | |
SMILES: | COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc3o2)c(Br)c1 |
MW: | 570.465 |
Fraction sp3: | 0.23 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 101.74 |
cLogP: | 5.3053 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
Filter9_metal
aryl bromide
Hetero_hetero
DRA-CSI-3ab97369-6
0.825
DRA-CSI-3ab97369-5
0.800
DRA-CSI-3ab97369-4
0.748
DRA-CSI-0a78d9ba-5
0.723
DRA-CSI-3ab97369-1
0.717
DRA-CSI-0a78d9ba-12
0.705
DRA-CSI-0a78d9ba-6
0.657
DRA-CSI-0a78d9ba-10
0.654
DRA-CSI-0a78d9ba-9
0.651
DRA-CSI-7ec17797-17
0.651
DRA-CSI-0a78d9ba-7
0.633
DRA-CSI-0a78d9ba-11
0.631
DRA-CSI-0a78d9ba-8
0.627
DRA-CSI-7ec17797-15
0.622
DRA-CSI-7ec17797-16
0.616
DRA-CSI-7ec17797-19
0.589
DRA-CSI-3ab97369-3
0.568
DRA-CSI-3ab97369-2
0.528
DRA-CSI-0a78d9ba-1
0.509
DRA-CSI-7ec17797-1
0.500
DRA-CSI-0a78d9ba-2
0.478
DRA-CSI-0a78d9ba-4
0.442
DRA-CSI-0a78d9ba-3
0.442
DRA-CSI-7ec17797-2
0.430
DRA-CSI-7ec17797-14
0.426
DRA-CSI-7ec17797-12
0.426
DRA-CSI-7ec17797-13
0.426
KEI-TRE-d5e2018a-38
0.393
KEI-TRE-d5e2018a-73
0.360
GIA-UNK-5ec6c2b8-4
0.340
MAR-TRE-d0525fbf-90
0.340
DRA-CSI-7ec17797-18
0.331
GIA-UNK-eaadd1d4-3
0.327
GIA-UNK-595fac82-4
0.324
MAR-TRE-04c86cea-46
0.319
HIR-FOR-a67ea703-1
0.312
MAR-TRE-74c6519b-66
0.312
MAR-TRE-2fd8122f-33
0.309
MAR-TRE-fd17a9b8-2
0.303
UNK-UNK-2ede4078-100
0.301
MAR-TRE-2fd8122f-29
0.299
MAR-TRE-2fd8122f-19
0.299
MAT-POS-b5746674-29
0.294
MAT-POS-b5746674-56
0.291
DRA-CSI-3ab97369-8
0.288
SCO-CSI-e30c12ee-1
0.280
MAR-TRE-fd17a9b8-56
0.279
MAR-TRE-fd17a9b8-92
0.278
SIM-SYN-a98e6a07-1
0.272
PEI-IMP-3d837503-5
0.269
DRA-CSI-7ec17797-4
0.266
MAR-TRE-3e4e6814-54
0.264
PEI-IMP-3d837503-4
0.262
MAR-TRE-2fd8122f-55
0.262
PEI-IMP-3d837503-1
0.261
MAR-TRE-3e4e6814-23
0.261
MAR-TRE-a9136c7b-64
0.256
SAD-SAT-135344c3-5
0.256
JAG-SYN-9c2cd0bd-9
0.255
LON-WEI-120e5cf5-19
0.254
MAR-TRE-fd17a9b8-100
0.254
PEI-IMP-3d837503-2
0.252
BEN-DND-031a96cc-3
0.252
MAR-TRE-c317dd82-78
0.252
MAR-TRE-2fd8122f-59
0.252
DRA-CSI-47e38074-6
0.250
MAR-TRE-fd17a9b8-74
0.250
MAK-UNK-7c9d1431-9
0.250
MAR-TRE-6a44bbf2-21
0.250
DRA-CSI-0a78d9ba-16
0.248
DRA-CSI-0a78d9ba-13
0.248
SIM-SYN-3099a863-1
0.248
MAR-TRE-04c86cea-17
0.248
MAK-UNK-009ebe36-3
0.248
LON-WEI-120e5cf5-3
0.248
JAR-KUA-41bd5a3d-4
0.248
JAG-SYN-9c2cd0bd-7
0.248
SCO-CSI-071a6f1c-1
0.246
MAR-TRE-67513f76-51
0.246
MAR-TRE-f6f5f473-23
0.246
MAR-TRE-2fd8122f-13
0.246
DRA-CSI-3ab97369-9
0.244
ANT-OPE-7824651a-1
0.243
MAR-TRE-fd17a9b8-47
0.243
JAG-SYN-9c2cd0bd-4
0.243
JAG-SYN-9c2cd0bd-14
0.243
LON-WEI-120e5cf5-17
0.241
LON-WEI-120e5cf5-1
0.241
AAR-POS-5507155c-2
0.241
AAR-POS-f650c5f2-4
0.241
MAR-TRE-fd17a9b8-42
0.241
JAG-SYN-9c2cd0bd-3
0.241
LON-WEI-120e5cf5-15
0.241
MAR-TRE-6a44bbf2-86
0.241
DRA-CSI-3ab97369-10
0.240
MAR-TRE-6a44bbf2-42
0.239
BEN-DND-031a96cc-5
0.239
GIA-UNK-eaadd1d4-2
0.239
MAK-UNK-7c9d1431-17
0.239
KEI-TRE-d5e2018a-49
0.238