Molecular Properties | |
SMILES: | CCOc1ccc(NC(=O)CSc2nc(CC)c(C#N)c(=O)[nH]2)cc1 |
MW: | 358.11 |
Fraction sp3: | 0.29 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 107.87 |
cLogP: | 2.33 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-5254943710 |
MolPort: | MolPort-000-614-341 |
cyano_pyridone_B(27)
MAR-TRE-6c5ef77a-16
0.819
MAR-TRE-0fda4e82-96
0.743
MAR-TRE-6c5ef77a-92
0.743
MAR-TRE-0fda4e82-94
0.662
MAR-TRE-0fda4e82-100
0.633
MAR-TRE-6c5ef77a-24
0.612
MAR-TRE-a3327163-92
0.578
MAR-TRE-0fda4e82-60
0.571
MAR-TRE-0fda4e82-67
0.570
MAR-TRE-6c5ef77a-23
0.547
MAR-TRE-6c5ef77a-10
0.539
MAR-TRE-6c5ef77a-4
0.537
MAR-TRE-6c5ef77a-3
0.537
MAR-TRE-0fda4e82-70
0.533
MAR-TRE-a3327163-36
0.529
MAR-TRE-6c5ef77a-15
0.526
MAR-TRE-0fda4e82-2
0.524
MAR-TRE-6c5ef77a-2
0.523
MAR-TRE-0fda4e82-24
0.523
MAR-TRE-0fda4e82-40
0.494
MAR-TRE-6c5ef77a-64
0.488
MAR-TRE-a3327163-76
0.477
MAR-TRE-6c5ef77a-86
0.461
MAR-TRE-0fda4e82-93
0.461
MAR-TRE-0fda4e82-91
0.461
MAR-TRE-6c5ef77a-85
0.456
MAR-TRE-0fda4e82-10
0.426
MAR-TRE-6c5ef77a-35
0.419
MAR-TRE-6c5ef77a-58
0.409
MAR-TRE-1c920f6f-65
0.396
MAR-TRE-6c5ef77a-82
0.394
MAR-TRE-0fda4e82-85
0.385
MAR-TRE-a3327163-75
0.385
MAR-TRE-6c5ef77a-67
0.385
MAR-TRE-a3327163-88
0.385
MAR-TRE-a3327163-71
0.381
MAR-TRE-0fda4e82-14
0.372
MAR-TRE-0fda4e82-73
0.370
MAR-TRE-a3327163-82
0.366
MAR-TRE-0fda4e82-72
0.365
MAR-TRE-0fda4e82-11
0.360
MAR-TRE-6c5ef77a-74
0.359
MAR-TRE-fd17a9b8-97
0.356
MAR-TRE-a3327163-32
0.356
MAR-TRE-a3327163-43
0.356
MAR-TRE-a3327163-42
0.352
MAR-TRE-6c5ef77a-32
0.343
MAR-TRE-a3327163-40
0.337
MAR-TRE-1c920f6f-20
0.337
MAR-TRE-fd17a9b8-12
0.337
MAR-TRE-f5c2d31c-76
0.333
MAR-TRE-a3327163-2
0.333
MAR-TRE-1c920f6f-95
0.330
MAR-TRE-1c920f6f-97
0.330
MAR-TRE-1c920f6f-100
0.326
MAR-TRE-0fda4e82-81
0.326
MAR-TRE-1c920f6f-75
0.326
MAR-TRE-0fda4e82-76
0.323
MAR-TRE-6c5ef77a-66
0.323
MAR-TRE-0fda4e82-56
0.322
MAR-TRE-a3327163-53
0.322
MAR-TRE-0fda4e82-31
0.313
MAR-TRE-1c920f6f-47
0.312
MAR-TRE-f5c2d31c-6
0.310
MAR-TRE-6c5ef77a-47
0.310
MAR-TRE-0fda4e82-97
0.308
MAR-TRE-f5c2d31c-10
0.303
MAR-TRE-14ce9fd6-59
0.301
MAR-TRE-14ce9fd6-37
0.300
MAR-TRE-a3327163-27
0.297
MAR-TRE-0fda4e82-61
0.295
MAR-TRE-0fda4e82-59
0.291
MAR-TRE-1c920f6f-42
0.290
MAR-LAB-ff9967db-21
0.287
MAR-TRE-6c5ef77a-17
0.283
MAR-TRE-14ce9fd6-27
0.283
MAR-TRE-6c5ef77a-55
0.280
MAR-TRE-7f7bb9f0-42
0.280
MAR-TRE-a3327163-97
0.278
MAR-TRE-6c5ef77a-37
0.278
MAR-TRE-0fda4e82-18
0.274
MAR-TRE-14ce9fd6-43
0.273
MAR-TRE-14ce9fd6-7
0.271
MAR-TRE-1c920f6f-19
0.271
MAR-TRE-f5c2d31c-97
0.271
MAR-TRE-a3327163-54
0.271
MAR-TRE-14ce9fd6-78
0.271
MAR-TRE-14ce9fd6-6
0.266
MAR-TRE-f5c2d31c-44
0.266
MAR-TRE-3e4e6814-98
0.265
MAR-LAB-ff9967db-25
0.265
MAR-TRE-1c920f6f-26
0.265
MAR-TRE-0fda4e82-38
0.264
MAR-TRE-a3327163-80
0.263
MAR-TRE-1c920f6f-30
0.262
MAR-TRE-a3327163-34
0.262
MAR-TRE-d0525fbf-31
0.261
MAR-TRE-6c5ef77a-46
0.260
MAR-TRE-6c5ef77a-45
0.260
MAR-TRE-14ce9fd6-68
0.259