Molecular Properties | |
SMILES: | COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)cc3o2)c(Br)c1 |
MW: | 584.492 |
Fraction sp3: | 0.26 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 101.74 |
cLogP: | 5.61372000000001 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
Filter9_metal
aryl bromide
Hetero_hetero
DRA-CSI-3ab97369-5
0.828
DRA-CSI-3ab97369-7
0.825
DRA-CSI-0a78d9ba-6
0.733
DRA-CSI-7ec17797-19
0.727
DRA-CSI-3ab97369-4
0.676
DRA-CSI-0a78d9ba-5
0.651
DRA-CSI-0a78d9ba-9
0.645
DRA-CSI-7ec17797-17
0.645
DRA-CSI-0a78d9ba-7
0.642
DRA-CSI-7ec17797-16
0.640
DRA-CSI-0a78d9ba-10
0.633
DRA-CSI-7ec17797-15
0.631
DRA-CSI-0a78d9ba-12
0.622
DRA-CSI-0a78d9ba-8
0.622
DRA-CSI-0a78d9ba-11
0.611
DRA-CSI-3ab97369-3
0.606
DRA-CSI-3ab97369-1
0.598
DRA-CSI-3ab97369-2
0.538
DRA-CSI-0a78d9ba-2
0.487
DRA-CSI-0a78d9ba-1
0.466
DRA-CSI-0a78d9ba-3
0.462
DRA-CSI-7ec17797-1
0.457
DRA-CSI-0a78d9ba-4
0.450
DRA-CSI-7ec17797-13
0.446
DRA-CSI-7ec17797-2
0.438
DRA-CSI-7ec17797-12
0.434
DRA-CSI-7ec17797-14
0.434
KEI-TRE-d5e2018a-38
0.365
KEI-TRE-d5e2018a-73
0.333
SIM-SYN-3099a863-1
0.333
MAR-TRE-f6f5f473-23
0.330
DRA-CSI-7ec17797-18
0.328
MAT-POS-b5746674-55
0.323
MAK-UNK-009ebe36-3
0.322
MAT-POS-b5746674-56
0.314
MAR-TRE-d0525fbf-90
0.312
MAR-TRE-fd17a9b8-2
0.311
MAR-TRE-74c6519b-66
0.310
MAR-TRE-2fd8122f-33
0.306
MAR-TRE-2fd8122f-29
0.297
MAR-TRE-2fd8122f-19
0.297
SAD-SAT-2fd372d1-9
0.291
DRA-CSI-7ec17797-4
0.283
DRA-CSI-0a78d9ba-13
0.276
SIM-SYN-3099a863-2
0.274
UNK-UNK-2ede4078-100
0.268
MAR-TRE-6a44bbf2-68
0.267
AAR-POS-d2a4d1df-27
0.267
MAR-LAB-efb042c5-5
0.267
MAR-TRE-fd17a9b8-92
0.266
DRA-CSI-0a78d9ba-16
0.265
SAD-SAT-9a6c5cf3-2
0.264
MAR-TRE-fd17a9b8-47
0.263
MAR-TRE-fd17a9b8-100
0.263
MAT-POS-b5746674-57
0.260
MAK-UNK-7c9d1431-17
0.259
MAR-TRE-04c86cea-17
0.256
MAR-TRE-fd17a9b8-22
0.256
DRA-CSI-3ab97369-8
0.256
MAR-TRE-fd17a9b8-50
0.254
MAR-TRE-fd17a9b8-4
0.254
MAR-TRE-a9136c7b-64
0.254
SAD-SAT-135344c3-5
0.254
MAR-TRE-2fd8122f-6
0.252
DRA-CSI-3ab97369-9
0.252
HIR-FOR-a67ea703-1
0.252
DRA-CSI-0a78d9ba-15
0.250
MAR-TRE-2fd8122f-59
0.250
MAR-LAB-ff9967db-22
0.250
MAR-TRE-fd17a9b8-74
0.248
MAR-TRE-fd17a9b8-56
0.246
MAT-POS-b5746674-21
0.244
SIM-SYN-3099a863-3
0.244
MAR-TRE-04c86cea-35
0.244
WAR-XCH-b72a1bbc-43
0.243
MAR-LAB-ff9967db-29
0.243
MAR-TRE-3e4e6814-54
0.242
ALE-MCD-4ac17b19-1
0.242
LON-WEI-120e5cf5-19
0.241
ANT-OPE-7824651a-1
0.241
MAR-TRE-2fd8122f-55
0.240
AAR-POS-f650c5f2-4
0.239
AAR-POS-5507155c-2
0.239
LON-WEI-120e5cf5-17
0.239
LON-WEI-120e5cf5-1
0.239
MAR-TRE-6a44bbf2-42
0.237
GIA-UNK-595fac82-4
0.236
DAN-MCD-881986d8-1
0.236
MAK-UNK-69bf97dd-5
0.236
SAD-SAT-135344c3-4
0.236
LON-WEI-120e5cf5-3
0.235
KEI-TRE-d5e2018a-53
0.234
MAR-TRE-67513f76-51
0.234
SAD-SAT-1f400d17-2
0.234
GIA-UNK-5ec6c2b8-4
0.233
MAT-POS-b5746674-54
0.232
MAR-TRE-6a44bbf2-89
0.231
MAR-TRE-c317dd82-78
0.230
GIA-UNK-eaadd1d4-3
0.230
MAR-TRE-04c86cea-46
0.230