Molecular Properties | |
SMILES: | CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N |
MW: | 349.05 |
Fraction sp3: | 0.14 |
HBA: | 7 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 104.69 |
cLogP: | 2.52 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-5390877564 |
MolPort: | MolPort-000-700-919 |
aniline
MAR-TRE-6c5ef77a-47
1.000
MAR-TRE-6c5ef77a-74
0.694
MAR-TRE-6c5ef77a-17
0.583
MAR-TRE-0fda4e82-47
0.531
MAR-TRE-6c5ef77a-7
0.486
MAR-TRE-a3327163-17
0.470
MAR-TRE-a3327163-38
0.444
MAR-TRE-6c5ef77a-32
0.429
MAR-TRE-0fda4e82-59
0.429
MAR-TRE-1c920f6f-20
0.425
MAR-TRE-a3327163-67
0.410
MAR-TRE-1c920f6f-95
0.400
MAR-TRE-a3327163-88
0.398
MAR-TRE-1c920f6f-100
0.398
MAR-TRE-a3327163-31
0.398
MAR-TRE-14ce9fd6-37
0.396
MAR-TRE-a3327163-90
0.388
MAR-TRE-6c5ef77a-92
0.385
MAR-TRE-14ce9fd6-43
0.382
MAR-TRE-6c5ef77a-24
0.381
MAR-TRE-f5c2d31c-97
0.368
MAR-TRE-6c5ef77a-51
0.366
MAR-TRE-1c920f6f-30
0.366
MAR-TRE-6c5ef77a-66
0.364
MAR-TRE-1c920f6f-44
0.363
MAR-TRE-0fda4e82-94
0.354
MAR-TRE-14ce9fd6-27
0.348
MAR-TRE-6a44bbf2-3
0.341
MAR-TRE-a3327163-80
0.341
MAR-TRE-1c920f6f-26
0.340
CAS-DEP-751a2458-3
0.338
MAR-TRE-0fda4e82-31
0.337
MAR-TRE-a3327163-71
0.337
MAR-TRE-a3327163-29
0.333
MAR-TRE-a3327163-82
0.333
MAR-TRE-1c920f6f-42
0.330
MAR-TRE-6c5ef77a-55
0.327
MAR-TRE-0fda4e82-96
0.326
MAR-TRE-0fda4e82-100
0.326
MAR-TRE-a3327163-18
0.323
MAR-TRE-6c5ef77a-46
0.323
MAR-TRE-0fda4e82-84
0.323
MAR-TRE-6c5ef77a-67
0.323
MAR-TRE-a3327163-32
0.322
MAR-TRE-6c5ef77a-45
0.320
MAR-TRE-6c5ef77a-16
0.320
WIL-UNI-1faa9b10-23
0.318
MAR-TRE-6c5ef77a-29
0.313
MAR-TRE-6c5ef77a-12
0.310
MAR-TRE-0fda4e82-29
0.309
MAR-TRE-1c920f6f-47
0.308
MAR-TRE-a3327163-43
0.308
MAR-TRE-a3327163-11
0.307
MAR-TRE-0fda4e82-72
0.306
MAR-TRE-6c5ef77a-28
0.306
MAR-TRE-6c5ef77a-58
0.306
MAR-TRE-0fda4e82-76
0.305
MAR-TRE-14ce9fd6-7
0.304
MAR-TRE-6c5ef77a-35
0.303
MAR-TRE-6c5ef77a-64
0.302
MAR-TRE-f5c2d31c-15
0.300
MAR-TRE-a3327163-30
0.300
MAR-TRE-0fda4e82-90
0.299
MAR-TRE-74c6519b-44
0.298
MAR-TRE-6c5ef77a-26
0.298
MAR-TRE-1c920f6f-81
0.298
MAR-TRE-6c5ef77a-96
0.296
MAR-TRE-d0525fbf-93
0.293
MAR-TRE-0fda4e82-30
0.293
MAR-TRE-f5c2d31c-61
0.292
MAR-TRE-0fda4e82-81
0.292
MAR-TRE-1c920f6f-65
0.292
AAR-UNI-c25c2f1e-39
0.292
MAR-TRE-1c920f6f-19
0.291
MAR-TRE-0fda4e82-60
0.290
MAR-TRE-a3327163-53
0.289
MAR-TRE-6c5ef77a-9
0.287
MAR-TRE-d0525fbf-48
0.287
MAR-TRE-14ce9fd6-6
0.286
MAR-TRE-0fda4e82-24
0.284
MAR-TRE-3e4e6814-15
0.282
MAR-TRE-0fda4e82-67
0.282
MAR-TRE-6c5ef77a-20
0.281
WIL-UNI-1faa9b10-11
0.281
MAR-TRE-0fda4e82-11
0.281
MAR-TRE-a3327163-54
0.280
MAR-TRE-fd17a9b8-12
0.280
MAR-TRE-a3327163-92
0.280
DAR-DIA-23aa0b97-3
0.280
MAR-TRE-74c6519b-64
0.279
MAR-TRE-74c6519b-84
0.279
MAR-TRE-a3327163-46
0.278
MAR-TRE-6c5ef77a-14
0.278
MAR-TRE-1c920f6f-75
0.278
MAR-TRE-0fda4e82-14
0.278
MAR-TRE-3e4e6814-91
0.277
MAR-TRE-6c5ef77a-33
0.276
MAR-TRE-f5c2d31c-44
0.275
MAR-TRE-0fda4e82-56
0.275
MAR-TRE-a3327163-42
0.275