Molecular Properties | |
SMILES: | N#CC1CCCN(C(=O)C(=O)N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)C1 |
MW: | 405.15 |
Fraction sp3: | 0.5 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 2 |
TPSA: | 127.81 |
cLogP: | -0.26 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
alpha_dicarbonyl
diketo group
α-Diketones
Filter41_12_dicarbonyl
1,2-dicarbonyl not in ring
Oxalyl
WAR-XCH-b72a1bbc-14
0.391
WAR-XCH-b6889685-23
0.384
WAR-XCH-b6889685-55
0.382
WAR-XCH-b6889685-53
0.375
WAR-XCH-b72a1bbc-9
0.371
WAR-XCH-b6889685-54
0.370
WAR-XCH-b6889685-24
0.368
WAR-XCH-b72a1bbc-11
0.365
WAR-XCH-b6889685-31
0.362
WAR-XCH-b72a1bbc-10
0.360
WAR-XCH-b6889685-29
0.359
WAR-XCH-b72a1bbc-1
0.358
MAK-UNK-6c8f5f75-2
0.357
WAR-XCH-b72a1bbc-15
0.355
WAR-XCH-b6889685-56
0.354
WAR-XCH-b72a1bbc-12
0.351
WAR-XCH-b72a1bbc-16
0.351
WAR-XCH-b72a1bbc-48
0.351
WAR-XCH-b6889685-26
0.350
WAR-XCH-b6889685-57
0.350
WAR-XCH-b6889685-25
0.350
WAR-XCH-b6889685-58
0.349
SAD-SAT-89668ff1-4
0.349
WAR-XCH-b72a1bbc-23
0.347
WAR-XCH-b72a1bbc-18
0.346
WAR-XCH-b72a1bbc-20
0.346
WAR-XCH-b72a1bbc-49
0.346
WAR-XCH-b6889685-33
0.346
WAR-XCH-b6889685-27
0.345
WAR-XCH-b72a1bbc-19
0.342
WAR-XCH-b6889685-32
0.341
WAR-XCH-b6889685-62
0.341
WAR-XCH-b6889685-30
0.341
WAR-XCH-b6889685-43
0.341
WAR-XCH-b72a1bbc-7
0.338
WAR-XCH-b6889685-20
0.338
WAR-XCH-b6889685-64
0.337
WAR-XCH-b72a1bbc-34
0.337
WAR-XCH-b72a1bbc-5
0.333
WAR-XCH-b6889685-6
0.333
WAR-XCH-b72a1bbc-6
0.333
WAR-XCH-b72a1bbc-39
0.333
WAR-XCH-b6889685-42
0.330
WAR-XCH-b6889685-59
0.329
WAR-XCH-b6889685-49
0.326
WAR-XCH-b72a1bbc-33
0.325
WAR-XCH-b6889685-2
0.322
WAR-XCH-b6889685-28
0.318
WAR-XCH-b6889685-16
0.318
WAR-XCH-b6889685-39
0.318
WAR-XCH-b72a1bbc-21
0.317
WAR-XCH-b72a1bbc-26
0.316
WAR-XCH-b72a1bbc-28
0.315
WAR-XCH-b6889685-7
0.315
WAR-XCH-b72a1bbc-45
0.315
WAR-XCH-b6889685-35
0.315
WAR-XCH-b6889685-4
0.314
WAR-XCH-b6889685-5
0.314
WAR-XCH-b6889685-47
0.314
WAR-XCH-b72a1bbc-17
0.313
WAR-XCH-b6889685-48
0.310
WAR-XCH-b6889685-63
0.310
WAR-XCH-b72a1bbc-24
0.309
WAR-XCH-b72a1bbc-30
0.309
WAR-XCH-b72a1bbc-32
0.309
WAR-XCH-b6889685-61
0.308
WAR-XCH-b6889685-41
0.308
WAR-XCH-b6889685-3
0.307
WAR-XCH-b6889685-15
0.306
WAR-XCH-b72a1bbc-44
0.306
WAR-XCH-b72a1bbc-29
0.305
WAR-XCH-b72a1bbc-31
0.305
WAR-XCH-b6889685-1
0.303
WAR-XCH-b6889685-46
0.302
WAR-XCH-b6889685-19
0.302
WAR-XCH-b6889685-45
0.302
WAR-XCH-b72a1bbc-43
0.302
WAR-XCH-b72a1bbc-36
0.302
WAR-XCH-b72a1bbc-37
0.302
WAR-XCH-b6889685-60
0.302
WAR-XCH-b6889685-40
0.301
WAR-XCH-b72a1bbc-42
0.299
WAR-XCH-b6889685-44
0.299
WAR-XCH-b6889685-22
0.299
WAR-XCH-b72a1bbc-35
0.297
WAR-XCH-b72a1bbc-38
0.297
WAR-XCH-b72a1bbc-25
0.296
WAR-XCH-b72a1bbc-8
0.295
WAR-XCH-b72a1bbc-40
0.295
WAR-XCH-b6889685-21
0.295
MAT-POS-162a9720-5
0.295
WAR-XCH-b6889685-12
0.293
WAR-XCH-b72a1bbc-41
0.292
WAR-XCH-b6889685-18
0.292
WAR-XCH-b6889685-10
0.292
WAR-XCH-b72a1bbc-13
0.292
WAR-XCH-b6889685-8
0.290
WAR-XCH-b72a1bbc-47
0.289
WAR-XCH-b6889685-17
0.289
WAR-XCH-b6889685-34
0.289