Molecular Properties | |
SMILES: | COCc1cc(C)nc(SCC(=O)Nc2ccccc2O)c1C#N |
MW: | 343.1 |
Fraction sp3: | 0.24 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 95.24 |
cLogP: | 2.84 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-2239979812 |
MolPort: | MolPort-001-010-137 |
catechol
MAR-TRE-6c5ef77a-32
0.622
MAR-TRE-6c5ef77a-17
0.619
MAR-TRE-6c5ef77a-28
0.617
MAR-TRE-6c5ef77a-18
0.611
MAR-TRE-6c5ef77a-9
0.610
MAR-TRE-a3327163-30
0.602
MAR-TRE-6c5ef77a-29
0.602
MAR-TRE-6c5ef77a-5
0.557
MAR-TRE-0fda4e82-42
0.553
MAR-TRE-0fda4e82-53
0.528
MAR-TRE-0fda4e82-69
0.527
MAR-TRE-1c920f6f-14
0.500
MAR-TRE-0fda4e82-8
0.489
MAR-TRE-a3327163-72
0.482
MAR-TRE-1c920f6f-3
0.470
MAR-TRE-0fda4e82-23
0.447
MAR-TRE-6c5ef77a-60
0.446
MAR-TRE-a3327163-88
0.416
MAR-TRE-1c920f6f-95
0.402
MAR-TRE-a3327163-80
0.389
MAR-TRE-1c920f6f-100
0.385
MAR-TRE-a3327163-29
0.382
MAR-TRE-1c920f6f-20
0.380
MAR-TRE-a3327163-8
0.360
MAR-TRE-1c920f6f-81
0.359
MAR-TRE-a3327163-11
0.356
MAR-TRE-0fda4e82-60
0.347
MAR-TRE-0fda4e82-59
0.343
MAR-TRE-a3327163-6
0.333
MAR-TRE-a3327163-21
0.333
MAR-TRE-1c920f6f-74
0.330
MAR-TRE-a3327163-25
0.330
MAR-TRE-0fda4e82-30
0.329
MAR-TRE-1c920f6f-94
0.326
MAR-TRE-1c920f6f-29
0.326
MAR-TRE-1c920f6f-53
0.326
MAR-TRE-6c5ef77a-47
0.323
MAR-TRE-f5c2d31c-6
0.323
MAR-TRE-a3327163-92
0.323
MAR-TRE-f5c2d31c-49
0.323
MAR-TRE-0fda4e82-89
0.320
MAR-TRE-0fda4e82-90
0.316
MAR-TRE-74c6519b-44
0.314
MAR-TRE-a3327163-71
0.314
MAR-TRE-6c5ef77a-96
0.313
MAR-TRE-14ce9fd6-43
0.312
MAR-TRE-d0525fbf-93
0.310
MAR-TRE-6c5ef77a-14
0.309
MAR-TRE-a3327163-82
0.309
MAR-TRE-6c5ef77a-74
0.302
MAR-TRE-0fda4e82-38
0.301
MAR-TRE-a3327163-24
0.300
MAR-TRE-6c5ef77a-67
0.299
MAR-TRE-0fda4e82-67
0.298
MAR-TRE-0fda4e82-76
0.296
MAR-TRE-14ce9fd6-27
0.296
MAR-TRE-fd17a9b8-78
0.295
MAR-TRE-1c920f6f-19
0.295
MAR-TRE-0fda4e82-68
0.295
MAR-TRE-6c5ef77a-55
0.292
MAR-TRE-0fda4e82-19
0.291
MAR-TRE-1c920f6f-42
0.290
MAR-TRE-f5c2d31c-94
0.290
MAR-TRE-0fda4e82-70
0.290
MAR-TRE-14ce9fd6-77
0.289
MAR-TRE-6c5ef77a-26
0.289
MAR-TRE-6c5ef77a-68
0.287
MAR-TRE-0fda4e82-31
0.287
MAR-TRE-1c920f6f-49
0.287
MAR-TRE-14ce9fd6-50
0.286
MAR-TRE-6c5ef77a-20
0.286
MAR-TRE-0fda4e82-72
0.284
MAR-TRE-0fda4e82-82
0.284
MAR-TRE-14ce9fd6-7
0.283
MAR-TRE-a3327163-46
0.283
MAR-TRE-a3327163-37
0.280
MAR-TRE-0fda4e82-36
0.280
MAR-TRE-6c5ef77a-33
0.280
MAR-TRE-14ce9fd6-6
0.278
MAR-TRE-1c920f6f-26
0.277
MAR-TRE-1c920f6f-70
0.277
MAR-TRE-14ce9fd6-37
0.275
MAR-TRE-a3327163-34
0.275
MAR-TRE-1c920f6f-30
0.275
MAR-TRE-0fda4e82-63
0.275
MAR-TRE-f5c2d31c-67
0.274
MAR-TRE-0fda4e82-13
0.273
MAR-TRE-6c5ef77a-58
0.272
MAR-TRE-1c920f6f-1
0.271
MAR-TRE-0fda4e82-47
0.270
BEN-DND-61647d40-8
0.269
MAR-TRE-f5c2d31c-75
0.268
MAR-TRE-a3327163-15
0.268
MAR-TRE-6c5ef77a-64
0.267
MAR-TRE-0fda4e82-94
0.267
MAR-TRE-1c920f6f-96
0.265
MAR-TRE-a3327163-60
0.264
MAR-TRE-6c5ef77a-51
0.262
MAR-TRE-14ce9fd6-51
0.261
AGN-NEW-c7b24fe3-3
0.260