Molecular Properties | |
SMILES: | C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(N)nc1)CS2 |
MW: | 292.1 |
Fraction sp3: | 0.46 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 2 |
TPSA: | 88.32 |
cLogP: | 1.06 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
aniline
MAR-TRE-9c797165-4
0.450
MAR-TRE-3e4e6814-58
0.439
MAR-TRE-74c6519b-29
0.432
MAR-TRE-9c797165-84
0.425
MAR-TRE-7f7bb9f0-86
0.425
MAR-TRE-9c797165-77
0.423
MAR-TRE-74c6519b-50
0.414
MAR-TRE-3e4e6814-96
0.400
MAR-TRE-67513f76-75
0.390
MAR-TRE-9c797165-44
0.385
MAR-TRE-7f7bb9f0-67
0.371
MAR-TRE-7f7bb9f0-21
0.367
MAR-TRE-4b834d9a-65
0.366
MAR-TRE-3e4e6814-23
0.363
MAR-TRE-b77b7921-72
0.358
MAR-TRE-67513f76-99
0.354
MAR-TRE-d0525fbf-50
0.354
MAR-TRE-74c6519b-24
0.351
MAR-TRE-7f7bb9f0-20
0.345
MAR-TRE-f6f5f473-8
0.344
MAR-TRE-4b834d9a-58
0.343
MAR-TRE-67513f76-35
0.337
MAR-TRE-7f7bb9f0-13
0.337
MAR-TRE-7f7bb9f0-11
0.333
MAR-TRE-f6f5f473-69
0.333
MAR-TRE-f6f5f473-14
0.330
MAR-TRE-74c6519b-53
0.326
MAR-TRE-f6f5f473-28
0.326
MAR-TRE-04c86cea-44
0.323
MAR-TRE-b77b7921-63
0.319
MAR-TRE-04c86cea-62
0.316
MAR-TRE-f6f5f473-9
0.316
MAR-TRE-7f7bb9f0-14
0.315
MAR-TRE-7f7bb9f0-45
0.315
MAR-TRE-f6f5f473-56
0.315
MAR-TRE-9c797165-33
0.312
MAR-TRE-f6f5f473-74
0.312
MAR-TRE-67513f76-3
0.311
MAR-TRE-67513f76-47
0.310
MAR-TRE-4b834d9a-89
0.310
MAR-TRE-9c797165-70
0.310
MAR-TRE-f6f5f473-91
0.309
MAR-TRE-67513f76-14
0.307
MAR-TRE-3e4e6814-39
0.303
MAR-TRE-f6f5f473-97
0.303
MAR-TRE-74c6519b-12
0.303
MAR-TRE-7f7bb9f0-63
0.301
MAR-TRE-74c6519b-52
0.297
MAR-TRE-7f7bb9f0-47
0.297
MAR-TRE-f6f5f473-77
0.295
MAR-TRE-04c86cea-78
0.295
MAR-TRE-9c797165-2
0.292
MAR-TRE-f6f5f473-90
0.289
MAR-TRE-d0525fbf-82
0.284
MAR-TRE-04c86cea-38
0.283
MAR-TRE-74c6519b-46
0.283
MAR-TRE-3e4e6814-87
0.281
MAR-TRE-67513f76-44
0.281
MAR-TRE-f6f5f473-73
0.271
MAR-TRE-74c6519b-48
0.270
MAR-TRE-67513f76-4
0.270
MAR-TRE-7f7bb9f0-99
0.269
MAR-TRE-04c86cea-85
0.267
MAR-TRE-f6f5f473-63
0.261
MAR-TRE-4b834d9a-56
0.256
MAR-TRE-d0525fbf-53
0.256
MAR-TRE-d0525fbf-30
0.255
MAR-TRE-f6f5f473-81
0.253
MAR-TRE-4b834d9a-48
0.250
MAR-TRE-67513f76-96
0.244
MAR-TRE-9c797165-13
0.242
MAR-TRE-04c86cea-48
0.242
MAR-TRE-04c86cea-84
0.242
MAR-TRE-9c797165-79
0.240
MAR-TRE-7f7bb9f0-31
0.240
MAR-TRE-d0525fbf-63
0.240
MAR-TRE-f6f5f473-80
0.240
MAR-TRE-67513f76-64
0.237
MAR-TRE-f6f5f473-39
0.235
MAR-TRE-9c797165-86
0.234
MAR-TRE-b77b7921-75
0.232
RUT-UNI-630c5802-3
0.232
MAR-TRE-4b834d9a-100
0.232
MAR-TRE-9c797165-69
0.231
LON-WEI-120e5cf5-1
0.229
LON-WEI-120e5cf5-17
0.229
AAR-POS-5507155c-2
0.229
MAR-TRE-7f7bb9f0-54
0.229
MAR-TRE-9c797165-58
0.229
AAR-POS-f650c5f2-4
0.229
MAR-TRE-67513f76-12
0.229
MAR-TRE-67513f76-86
0.228
RUT-UNI-630c5802-8
0.228
COM-UCB-1ef4e90e-5
0.228
MAR-TRE-04c86cea-19
0.227
MAR-TRE-9c797165-28
0.226
MAR-TRE-67513f76-84
0.226
MAK-UNK-c8c8f7e2-12
0.225
MAR-TRE-67513f76-74
0.225
MAK-UNK-7a704a63-7
0.225