Molecular Properties | |
SMILES: | CC(=O)CSc1nc2c(cc1C#N)CCCC2 |
MW: | 246.08 |
Fraction sp3: | 0.46 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 53.75 |
cLogP: | 2.51 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-2657885026 |
MolPort: | MolPort-001-968-449 |
Ketones
aliphatic ketone not ring and not di-carbonyl
Ketone
MAR-TRE-14ce9fd6-19
0.772
MAR-TRE-14ce9fd6-20
0.759
MAR-TRE-1c920f6f-17
0.703
MAR-TRE-14ce9fd6-22
0.677
MAR-TRE-1c920f6f-56
0.632
MAR-TRE-1c920f6f-15
0.632
MAR-TRE-14ce9fd6-76
0.629
MAR-TRE-1c920f6f-38
0.629
MAR-TRE-14ce9fd6-96
0.623
MAR-TRE-14ce9fd6-81
0.619
MAR-TRE-1c920f6f-11
0.614
MAR-TRE-0fda4e82-36
0.613
MAR-TRE-14ce9fd6-79
0.613
MAR-TRE-14ce9fd6-11
0.606
MAR-TRE-14ce9fd6-7
0.579
MAR-TRE-0fda4e82-13
0.571
MAR-TRE-1c920f6f-1
0.558
MAR-TRE-14ce9fd6-14
0.557
MAR-TRE-1c920f6f-58
0.532
MAR-TRE-14ce9fd6-6
0.525
MAR-TRE-0fda4e82-68
0.519
MAR-TRE-14ce9fd6-91
0.516
MAR-TRE-14ce9fd6-5
0.515
MAR-TRE-14ce9fd6-92
0.508
MAR-TRE-14ce9fd6-80
0.507
MAR-TRE-1c920f6f-19
0.500
MAR-TRE-14ce9fd6-75
0.500
MAR-TRE-14ce9fd6-12
0.493
MAR-TRE-14ce9fd6-46
0.472
MAR-TRE-14ce9fd6-42
0.468
MAR-TRE-14ce9fd6-93
0.457
MAR-TRE-14ce9fd6-18
0.452
MAR-TRE-14ce9fd6-90
0.420
MAR-TRE-6c5ef77a-27
0.412
MAR-TRE-14ce9fd6-40
0.398
MAR-TRE-1c920f6f-13
0.385
MAR-TRE-1c920f6f-16
0.382
MAR-TRE-1c920f6f-68
0.346
MAR-TRE-14ce9fd6-15
0.338
MAR-TRE-6c5ef77a-48
0.333
MAR-TRE-6c5ef77a-31
0.329
MAR-TRE-14ce9fd6-4
0.320
MAR-TRE-0fda4e82-46
0.318
MAR-TRE-a3327163-12
0.314
MAR-TRE-a3327163-24
0.313
MAR-TRE-a3327163-37
0.309
MAR-TRE-14ce9fd6-70
0.303
MAR-TRE-6c5ef77a-71
0.300
MAR-TRE-1c920f6f-85
0.297
MAR-TRE-0fda4e82-30
0.292
MAR-TRE-a3327163-82
0.291
MAR-TRE-14ce9fd6-86
0.289
MAR-TRE-a3327163-21
0.282
MAR-TRE-a3327163-1
0.279
MAR-TRE-1c920f6f-100
0.279
MAR-TRE-1c920f6f-94
0.277
MAR-TRE-0fda4e82-6
0.277
MAR-TRE-6c5ef77a-89
0.271
MAR-TRE-1c920f6f-96
0.270
MAR-TRE-a3327163-71
0.269
MAR-TRE-6c5ef77a-68
0.267
MAR-TRE-0fda4e82-31
0.267
MAR-TRE-6c5ef77a-18
0.266
MAR-TRE-a3327163-8
0.263
MAR-TRE-a3327163-25
0.263
MAR-TRE-14ce9fd6-50
0.263
MAR-TRE-1c920f6f-29
0.262
MAR-TRE-0fda4e82-82
0.262
MAR-TRE-1c920f6f-53
0.262
MAR-TRE-14ce9fd6-65
0.260
MAR-TRE-a3327163-11
0.259
MAR-TRE-6c5ef77a-5
0.259
MAR-TRE-0fda4e82-12
0.256
MAR-TRE-1c920f6f-95
0.256
MAR-TRE-a3327163-6
0.253
MAR-TRE-a3327163-80
0.253
MAR-TRE-14ce9fd6-83
0.250
MAR-TRE-d0525fbf-93
0.250
MAR-TRE-a3327163-88
0.250
MAR-TRE-0fda4e82-8
0.250
MAR-TRE-1c920f6f-10
0.250
MAR-TRE-0fda4e82-84
0.250
MAR-TRE-0fda4e82-42
0.247
MAR-TRE-1c920f6f-20
0.247
MAR-TRE-fd17a9b8-23
0.247
MAR-TRE-6c5ef77a-8
0.247
MAR-TRE-a3327163-29
0.244
MAR-TRE-4f781e27-98
0.242
MAR-TRE-1c920f6f-82
0.242
MAR-TRE-14ce9fd6-48
0.241
MAR-TRE-6c5ef77a-9
0.241
MAR-TRE-1c920f6f-81
0.239
MAR-TRE-6c5ef77a-26
0.239
MAR-TRE-0fda4e82-53
0.237
MAR-TRE-6c5ef77a-67
0.236
MAR-TRE-14ce9fd6-21
0.235
MAR-TRE-1c920f6f-12
0.235
MAR-TRE-6c5ef77a-14
0.233
MAR-TRE-6c5ef77a-84
0.233
MAR-TRE-14ce9fd6-35
0.233