Molecular Properties | |
SMILES: | COc1ccc(N(C)S(=O)(=O)c2csc(C(=O)Nc3cccnc3)c2)cc1 |
MW: | 403.07 |
Fraction sp3: | 0.11 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 88.6 |
cLogP: | 3.23 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-4395119354 |
Hetero_hetero
KEI-TRE-d5e2018a-52
0.467
MAR-TRE-7f7bb9f0-16
0.432
KEI-TRE-d5e2018a-27
0.432
KEI-TRE-d5e2018a-88
0.432
MAR-TRE-74c6519b-56
0.432
KEI-TRE-d5e2018a-92
0.429
MAR-TRE-d0525fbf-92
0.427
KEI-TRE-d5e2018a-95
0.427
KEI-TRE-d5e2018a-84
0.421
KEI-TRE-d5e2018a-93
0.386
MAR-TRE-fd17a9b8-31
0.381
KEI-TRE-d5e2018a-64
0.380
KEI-TRE-d5e2018a-87
0.376
KEI-TRE-d5e2018a-57
0.369
WIL-UNI-5578df48-5
0.367
KEI-TRE-d5e2018a-34
0.365
KEI-TRE-d5e2018a-80
0.365
KEI-TRE-d5e2018a-75
0.359
KEI-TRE-d5e2018a-59
0.356
AGN-NEW-891393a6-1
0.356
MAR-TRE-7f7bb9f0-90
0.356
MAR-TRE-3e4e6814-92
0.354
KEI-TRE-d5e2018a-18
0.352
KEI-TRE-d5e2018a-33
0.352
MAR-TRE-2fd8122f-50
0.351
MAR-TRE-2fd8122f-64
0.350
MAR-TRE-7f7bb9f0-6
0.347
MAR-TRE-2fd8122f-55
0.346
SAD-SAT-689b7d5a-8
0.344
MAR-TRE-4b834d9a-79
0.343
SAN-PRS-52b81272-3
0.341
KEI-TRE-d5e2018a-50
0.340
MAK-UNK-f0bfc2e0-1
0.337
KEI-TRE-d5e2018a-69
0.337
MAR-TRE-2fd8122f-59
0.337
KEI-TRE-d5e2018a-71
0.337
MAR-TRE-2fd8122f-95
0.337
KEI-TRE-d5e2018a-39
0.336
KEI-TRE-d5e2018a-78
0.336
MAR-TRE-f6f5f473-29
0.333
MAR-TRE-b77b7921-85
0.333
KEI-TRE-d5e2018a-28
0.333
KEI-TRE-d5e2018a-54
0.333
MAR-TRE-2fd8122f-48
0.330
MAR-TRE-2fd8122f-34
0.330
MAR-TRE-67513f76-55
0.330
MAK-UNK-d1e89583-9
0.330
KEI-TRE-d5e2018a-53
0.327
MAR-TRE-2fd8122f-98
0.326
MAR-TRE-3e4e6814-50
0.326
MAK-UNK-d1e89583-7
0.326
MAR-TRE-2fd8122f-84
0.324
CHR-SOS-7098f804-19
0.324
MAR-TRE-f6f5f473-75
0.323
MAR-TRE-3e4e6814-6
0.323
KEI-TRE-d5e2018a-72
0.321
MAR-TRE-04c86cea-65
0.320
MAR-TRE-2fd8122f-31
0.320
MAR-TRE-4b834d9a-73
0.320
MAR-TRE-67513f76-32
0.319
KEI-TRE-d5e2018a-99
0.319
MAR-TRE-2fd8122f-58
0.319
MAR-TRE-2fd8122f-97
0.319
ASH-UNK-40b46b30-3
0.319
KEI-TRE-d5e2018a-81
0.319
KEI-TRE-d5e2018a-17
0.319
ANT-DIA-3c79be55-4
0.319
MAR-TRE-2fd8122f-11
0.318
KEI-TRE-d5e2018a-2
0.317
KEI-TRE-d5e2018a-49
0.317
KEI-TRE-d5e2018a-100
0.317
KEI-TRE-d5e2018a-91
0.317
MAR-TRE-2fd8122f-85
0.317
KEI-TRE-d5e2018a-42
0.316
CHR-SOS-7098f804-11
0.315
MAR-TRE-2fd8122f-1
0.314
WIL-UNI-5578df48-39
0.314
DAR-DIA-842b4336-3
0.314
MAR-TRE-2fd8122f-52
0.314
KEI-TRE-d5e2018a-67
0.314
WIL-UNI-5578df48-2
0.313
KEI-TRE-d5e2018a-31
0.313
CHR-SOS-7098f804-18
0.312
MAR-TRE-3e4e6814-8
0.312
MAR-TRE-04c86cea-97
0.312
CHR-SOS-7098f804-17
0.311
KEI-TRE-d5e2018a-82
0.311
CHR-SOS-7098f804-12
0.310
CHR-SOS-70e4c98a-5
0.310
DAR-DIA-842b4336-1
0.310
KEI-TRE-d5e2018a-29
0.309
KEI-TRE-d5e2018a-25
0.309
AAR-POS-d2a4d1df-11
0.309
MAR-TRE-2fd8122f-87
0.308
MAR-TRE-2fd8122f-4
0.308
MAR-TRE-2fd8122f-5
0.308
MAK-UNK-ca11b4f7-2
0.308
MAK-UNK-ca11b4f7-3
0.308
LON-WEI-b8d98729-25
0.308
KEI-TRE-d5e2018a-56
0.308