Molecular Properties | |
SMILES: | O=C(CSc1ccccn1)C(C1CCS(=O)(=O)C1)n1ncccc1=O |
MW: | 379.07 |
Fraction sp3: | 0.38 |
HBA: | 8 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 98.99 |
cLogP: | 0.98 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Ketones
Filter82_pyridinium
aliphatic ketone not ring and not di-carbonyl
Ketone
NJA-MAN-00c90aa2-16
0.671
NJA-MAN-b8640440-43
0.571
NJA-MAN-b8640440-44
0.557
NJA-MAN-b8640440-46
0.557
NJA-MAN-b8640440-49
0.518
NJA-MAN-b8640440-47
0.427
NJA-MAN-b8640440-41
0.424
NJA-MAN-b8640440-21
0.422
NJA-MAN-00c90aa2-3
0.422
NJA-MAN-b8640440-6
0.420
NJA-MAN-b8640440-22
0.419
NJA-MAN-b8640440-12
0.416
NJA-MAN-b8640440-14
0.413
NJA-MAN-b8640440-16
0.411
NJA-MAN-00c90aa2-60
0.411
NJA-MAN-00c90aa2-15
0.407
NJA-MAN-b9fb953f-6
0.404
NJA-MAN-b8640440-5
0.404
NJA-MAN-00c90aa2-68
0.404
NJA-MAN-b8640440-36
0.404
NJA-MAN-b8640440-42
0.404
NJA-MAN-00c90aa2-32
0.404
NJA-MAN-b8640440-13
0.404
NJA-MAN-00c90aa2-12
0.404
NJA-MAN-00c90aa2-20
0.404
NJA-MAN-00c90aa2-71
0.404
NJA-MAN-b8640440-19
0.402
NJA-MAN-b8640440-29
0.402
NJA-MAN-b8640440-32
0.402
NJA-MAN-b8640440-35
0.402
NJA-MAN-b8640440-33
0.402
NJA-MAN-b8640440-37
0.400
NJA-MAN-b8640440-15
0.400
NJA-MAN-00c90aa2-64
0.398
NJA-MAN-b8640440-18
0.398
NJA-MAN-b8640440-23
0.398
NJA-MAN-b8640440-27
0.398
NJA-MAN-b8640440-24
0.398
NJA-MAN-b8640440-50
0.398
NJA-MAN-00c90aa2-9
0.396
NJA-MAN-b8640440-9
0.396
NJA-MAN-b8640440-26
0.396
NJA-MAN-b8640440-48
0.396
NJA-MAN-00c90aa2-44
0.396
NJA-MAN-b9fb953f-4
0.396
NJA-MAN-00c90aa2-63
0.394
NJA-MAN-b8640440-30
0.394
NJA-MAN-00c90aa2-17
0.394
NJA-MAN-00c90aa2-66
0.394
NJA-MAN-b8640440-20
0.394
NJA-MAN-00c90aa2-19
0.394
NJA-MAN-00c90aa2-25
0.394
NJA-MAN-00c90aa2-47
0.392
NJA-MAN-00c90aa2-59
0.392
NJA-MAN-b8640440-7
0.391
NJA-MAN-b8640440-10
0.391
NJA-MAN-b8640440-34
0.391
NJA-MAN-b8640440-39
0.391
NJA-MAN-b8640440-8
0.391
NJA-MAN-b8640440-45
0.391
NJA-MAN-00c90aa2-2
0.389
NJA-MAN-00c90aa2-10
0.389
NJA-MAN-00c90aa2-43
0.389
NJA-MAN-00c90aa2-70
0.389
NJA-MAN-b8640440-53
0.389
NJA-MAN-00c90aa2-14
0.389
NJA-MAN-00c90aa2-50
0.388
NJA-MAN-00c90aa2-52
0.388
NJA-MAN-00c90aa2-55
0.388
NJA-MAN-b8640440-11
0.387
NJA-MAN-b8640440-51
0.387
NJA-MAN-00c90aa2-30
0.387
NJA-MAN-00c90aa2-23
0.385
NJA-MAN-00c90aa2-26
0.385
NJA-MAN-00c90aa2-31
0.385
NJA-MAN-00c90aa2-36
0.385
NJA-MAN-00c90aa2-37
0.385
NJA-MAN-00c90aa2-39
0.385
NJA-MAN-00c90aa2-1
0.385
NJA-MAN-00c90aa2-57
0.384
NJA-MAN-00c90aa2-58
0.384
NJA-MAN-00c90aa2-65
0.384
NJA-MAN-b8640440-28
0.383
NJA-MAN-b8640440-38
0.383
NJA-MAN-b8640440-40
0.383
NJA-MAN-00c90aa2-45
0.383
NJA-MAN-00c90aa2-72
0.383
NJA-MAN-b8640440-17
0.383
NJA-MAN-b8640440-25
0.383
NJA-MAN-00c90aa2-41
0.381
NJA-MAN-b8640440-31
0.379
NJA-MAN-00c90aa2-35
0.379
NJA-MAN-00c90aa2-28
0.379
NJA-MAN-00c90aa2-54
0.378
NJA-MAN-00c90aa2-53
0.376
NJA-MAN-00c90aa2-5
0.375
NJA-MAN-00c90aa2-11
0.375
NJA-MAN-00c90aa2-34
0.375
NJA-MAN-00c90aa2-38
0.375
NJA-MAN-00c90aa2-42
0.375