Molecular Properties | |
SMILES: | O=C(CN1C(=O)CSc2ncccc21)NC[C@@H]1CCCO1 |
MW: | 307.1 |
Fraction sp3: | 0.5 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 71.53 |
cLogP: | 0.82 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
MAR-TRE-9c797165-50
0.699
MAR-TRE-67513f76-19
0.575
MAR-TRE-74c6519b-93
0.567
MAR-TRE-9c797165-29
0.556
MAR-TRE-4b834d9a-70
0.538
MAR-TRE-d0525fbf-52
0.527
MAR-TRE-d0525fbf-69
0.516
MAR-TRE-4b834d9a-94
0.516
MAR-TRE-4b834d9a-53
0.495
MAR-TRE-4b834d9a-68
0.495
MAR-TRE-7f7bb9f0-88
0.474
MAR-TRE-67513f76-62
0.444
MAR-TRE-3e4e6814-60
0.444
MAR-TRE-d0525fbf-51
0.436
MAR-TRE-7f7bb9f0-34
0.422
MAR-TRE-4b834d9a-28
0.417
MAR-TRE-3e4e6814-84
0.417
MAR-TRE-9c797165-64
0.416
MAR-TRE-d0525fbf-32
0.406
MAR-TRE-74c6519b-98
0.404
MAR-TRE-3e4e6814-97
0.396
MAR-TRE-4b834d9a-66
0.392
MAR-TRE-d0525fbf-80
0.387
AAR-POS-0daf6b7e-23
0.330
PAU-UNI-6d15a9f5-1
0.311
MAR-TRE-a78003aa-100
0.308
WIL-NOV-066c4001-1
0.308
MAR-TRE-fd17a9b8-45
0.307
JUL-TUD-06b2044f-58
0.301
LON-WEI-4d77710c-13
0.295
LON-WEI-5e7d1b3e-13
0.295
MAR-TRE-7f7bb9f0-51
0.293
MAR-TRE-9c797165-53
0.292
MAR-TRE-9c797165-54
0.292
MAR-TRE-67513f76-34
0.291
MAR-TRE-4b834d9a-84
0.291
ALP-POS-88a7a97e-27
0.291
MAR-TRE-b77b7921-16
0.290
MAR-TRE-7f7bb9f0-60
0.287
MAR-TRE-2fd8122f-43
0.287
MAR-TRE-67513f76-5
0.287
MAR-TRE-67513f76-10
0.286
MAR-TRE-7f7bb9f0-80
0.286
MAR-TRE-f6f5f473-53
0.283
MAR-TRE-67513f76-1
0.282
LON-WEI-adc59df6-32
0.281
MAR-TRE-9c797165-16
0.280
MAR-TRE-9c797165-65
0.278
MAR-TRE-b77b7921-59
0.278
MAR-TRE-799db12b-18
0.276
MAR-TRE-67513f76-91
0.275
MAR-TRE-3e4e6814-33
0.275
MAR-TRE-fd17a9b8-2
0.274
MAR-TRE-04c86cea-47
0.273
MAR-TRE-d0525fbf-36
0.271
MAR-TRE-67513f76-50
0.271
MAR-TRE-9c797165-90
0.270
MAR-TRE-b77b7921-22
0.268
MAR-TRE-04c86cea-89
0.267
MAR-TRE-a78003aa-48
0.263
MAR-TRE-9c797165-6
0.262
MAR-TRE-67513f76-2
0.260
MAR-TRE-3e4e6814-17
0.259
MAR-TRE-7f7bb9f0-36
0.257
MAR-TRE-67513f76-27
0.257
MAR-TRE-b77b7921-93
0.257
MAR-TRE-f6f5f473-89
0.257
MAR-TRE-4b834d9a-91
0.256
MAR-TRE-9c797165-72
0.255
MAR-TRE-04c86cea-72
0.254
MAR-TRE-f6f5f473-50
0.254
MAR-TRE-d0525fbf-39
0.254
MAR-TRE-f6f5f473-82
0.252
MAR-TRE-f6f5f473-43
0.252
MAR-TRE-f6f5f473-26
0.252
MAR-TRE-04c86cea-36
0.250
MAR-TRE-7f7bb9f0-85
0.250
MAR-TRE-3e4e6814-80
0.250
MAR-TRE-74c6519b-71
0.250
MAR-TRE-04c86cea-63
0.250
MAR-TRE-f6f5f473-45
0.250
MAR-TRE-f6f5f473-62
0.250
MAR-TRE-f6f5f473-72
0.250
MAR-TRE-f6f5f473-96
0.250
MAR-TRE-7f7bb9f0-17
0.250
MAR-TRE-4b834d9a-45
0.250
KEI-TRE-d5e2018a-37
0.250
MAR-TRE-2fd8122f-91
0.250
MAR-TRE-b77b7921-26
0.248
MAR-TRE-f6f5f473-54
0.248
MAR-TRE-f6f5f473-88
0.248
MAR-TRE-74c6519b-3
0.248
MAR-TRE-67513f76-18
0.248
MAR-TRE-4b834d9a-7
0.248
MAR-TRE-04c86cea-56
0.246
MAR-TRE-f6f5f473-16
0.246
MAR-TRE-9c797165-81
0.245
MAR-TRE-67513f76-94
0.245
MAR-TRE-4b834d9a-40
0.245
JUA-UNI-a9dfaed1-1
0.245