Molecular Properties | |
SMILES: | CN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21 |
MW: | 317.08 |
Fraction sp3: | 0.27 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 75.44 |
cLogP: | 1.82 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
MAR-TRE-9c797165-6
0.760
MAR-TRE-9c797165-54
0.696
MAR-TRE-67513f76-10
0.692
MAR-TRE-d0525fbf-96
0.688
MAR-TRE-7f7bb9f0-36
0.676
MAR-TRE-b77b7921-99
0.659
MAR-TRE-4b834d9a-85
0.646
MAR-TRE-9c797165-81
0.633
MAR-TRE-d0525fbf-74
0.534
MAR-TRE-9c797165-53
0.523
MAR-TRE-67513f76-40
0.500
MAR-TRE-7f7bb9f0-51
0.453
MAR-TRE-67513f76-34
0.444
MAR-TRE-9c797165-65
0.436
MAR-TRE-67513f76-50
0.415
MAR-TRE-7f7bb9f0-60
0.405
MAR-TRE-7f7bb9f0-17
0.396
MAR-TRE-7f7bb9f0-85
0.380
MAR-TRE-67513f76-5
0.366
MAR-TRE-7f7bb9f0-80
0.361
MAR-TRE-67513f76-87
0.352
MAR-TRE-d0525fbf-65
0.349
MAR-TRE-3e4e6814-33
0.347
MAR-TRE-74c6519b-92
0.347
MAR-TRE-9c797165-10
0.344
MAR-TRE-67513f76-100
0.341
MAR-TRE-d0525fbf-61
0.333
MAR-TRE-9c797165-23
0.333
MAR-TRE-74c6519b-40
0.330
MAR-TRE-4b834d9a-50
0.330
MAR-TRE-6c5ef77a-2
0.330
MAR-TRE-fd17a9b8-68
0.319
MAR-TRE-d0525fbf-60
0.318
MAR-TRE-be9ff7d2-68
0.308
MAR-TRE-fd17a9b8-28
0.307
MAT-POS-b5746674-61
0.301
MAR-TRE-67513f76-18
0.293
MAR-TRE-3e4e6814-84
0.291
MAR-TRE-3159af1a-28
0.291
MAR-TRE-4b834d9a-91
0.286
MAR-TRE-fd17a9b8-19
0.284
MAR-TRE-9c797165-8
0.284
MAR-TRE-4b834d9a-66
0.275
LON-WEI-4d77710c-44
0.275
LON-WEI-5e7d1b3e-44
0.275
MAR-TRE-7f7bb9f0-57
0.272
MAR-TRE-74c6519b-98
0.271
MAR-TRE-4b834d9a-70
0.269
MAR-TRE-67513f76-2
0.267
MAR-TRE-4b834d9a-94
0.266
MAR-TRE-d0525fbf-69
0.266
MAR-TRE-799db12b-60
0.265
MAR-TRE-67513f76-27
0.265
MAR-TRE-66ac689e-33
0.263
MAR-TRE-fd17a9b8-81
0.262
MAR-TRE-3e4e6814-13
0.259
MAR-TRE-4b834d9a-1
0.259
MAR-TRE-7f7bb9f0-35
0.258
MAR-TRE-4b834d9a-53
0.257
MAR-TRE-67513f76-29
0.255
MAR-TRE-9c797165-50
0.255
MAR-TRE-3e4e6814-97
0.255
MAR-TRE-74c6519b-93
0.255
MAR-TRE-4b834d9a-29
0.254
MAR-TRE-67513f76-19
0.252
MAR-TRE-d0525fbf-52
0.252
MAR-TRE-d0525fbf-80
0.252
MAR-TRE-2fd8122f-95
0.250
MAR-TRE-3e4e6814-5
0.248
MAR-TRE-9c797165-29
0.245
MAR-TRE-74c6519b-59
0.245
MAR-TRE-3e4e6814-12
0.243
MAR-TRE-3159af1a-14
0.243
MAR-TRE-4b834d9a-7
0.243
UNK-UNK-2ede4078-49
0.243
MAR-TRE-4b834d9a-40
0.240
LON-WEI-5e7d1b3e-50
0.239
LON-WEI-4d77710c-50
0.239
MAT-POS-b5746674-34
0.239
MAR-TRE-9c797165-64
0.239
MAR-TRE-74c6519b-78
0.238
MAR-TRE-fd17a9b8-60
0.238
MAR-TRE-74c6519b-10
0.236
MAR-TRE-3e4e6814-86
0.236
MAR-TRE-4b834d9a-68
0.235
MAR-TRE-7f7bb9f0-88
0.234
MAR-TRE-4b834d9a-37
0.234
MAR-TRE-3e4e6814-7
0.234
MAR-TRE-04c86cea-47
0.234
MAR-TRE-f6f5f473-46
0.233
MAR-TRE-fd17a9b8-82
0.232
MAR-TRE-3e4e6814-17
0.232
MAR-TRE-9c797165-85
0.232
MAR-TRE-fd17a9b8-37
0.232
MAR-TRE-6c5ef77a-53
0.231
MAR-TRE-fd17a9b8-96
0.231
MAR-TRE-9c797165-11
0.231
MAR-TRE-36bf7dba-82
0.231
MAR-TRE-4b834d9a-12
0.230
LON-WEI-5e7d1b3e-39
0.229