Molecular Properties | |
SMILES: | Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(O)c(O)c2)n1 |
MW: | 314.07 |
Fraction sp3: | 0.19 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 94.21 |
cLogP: | 2.96 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-5939104053 |
MolPort: | MolPort-001-958-595 |
catechol
Ketone
catechol_A(92)
MAR-TRE-1c920f6f-94
0.667
MAR-TRE-1c920f6f-53
0.594
MAR-TRE-0fda4e82-30
0.565
MAR-TRE-a3327163-1
0.562
MAR-TRE-a3327163-25
0.522
MAR-TRE-a3327163-21
0.507
MAR-TRE-a3327163-8
0.500
MAR-TRE-14ce9fd6-50
0.500
MAR-TRE-1c920f6f-100
0.500
MAR-TRE-1c920f6f-20
0.494
MAR-TRE-a3327163-11
0.493
MAR-TRE-a3327163-88
0.481
MAR-TRE-a3327163-29
0.480
MAR-TRE-a3327163-6
0.479
MAR-TRE-a3327163-80
0.468
MAR-TRE-1c920f6f-81
0.468
MAR-TRE-1c920f6f-95
0.463
MAR-TRE-14ce9fd6-57
0.427
MAR-TRE-14ce9fd6-77
0.425
MAR-TRE-0fda4e82-82
0.410
MAR-TRE-a3327163-41
0.390
MAR-TRE-1c920f6f-70
0.376
MAR-TRE-14ce9fd6-23
0.370
MAR-TRE-a3327163-38
0.360
MAR-TRE-6c5ef77a-18
0.351
MAR-TRE-a3327163-24
0.333
MAR-TRE-a3327163-17
0.329
MAR-TRE-a3327163-37
0.329
MAR-TRE-a3327163-18
0.326
MAR-TRE-6c5ef77a-5
0.321
MAR-TRE-6c5ef77a-9
0.318
MAR-TRE-0fda4e82-77
0.309
MAR-TRE-14ce9fd6-53
0.309
MAR-TRE-6c5ef77a-28
0.308
MAR-TRE-a3327163-60
0.307
MAR-TRE-6c5ef77a-29
0.301
MAR-TRE-6c5ef77a-32
0.301
MAR-TRE-a3327163-30
0.301
MAR-TRE-8a25d817-98
0.300
MAR-TRE-14ce9fd6-65
0.295
MAR-TRE-0fda4e82-8
0.293
MAR-TRE-a3327163-82
0.292
MAR-TRE-6c5ef77a-17
0.292
MAR-TRE-0fda4e82-42
0.290
LON-WEI-4d77710c-73
0.289
LON-WEI-5e7d1b3e-73
0.289
MAR-TRE-0fda4e82-59
0.287
MAR-TRE-0fda4e82-21
0.284
MAR-TRE-0fda4e82-22
0.284
MAR-TRE-6c5ef77a-68
0.283
MAR-TRE-6c5ef77a-48
0.282
MAR-TRE-6c5ef77a-31
0.278
MAR-TRE-0fda4e82-69
0.278
MAR-TRE-0fda4e82-53
0.278
MAR-TRE-f5c2d31c-65
0.275
MAR-TRE-f5c2d31c-100
0.274
MAR-TRE-0fda4e82-40
0.273
MAR-TRE-1c920f6f-96
0.272
MAR-TRE-1c920f6f-14
0.271
MAR-TRE-0fda4e82-19
0.269
MAR-TRE-0fda4e82-63
0.269
MAR-TRE-a3327163-72
0.267
MAR-TRE-a3327163-79
0.267
MAR-TRE-6c5ef77a-14
0.264
MAR-TRE-1c920f6f-25
0.262
MAR-TRE-6c5ef77a-93
0.261
MAR-TRE-0fda4e82-23
0.261
MAR-TRE-14ce9fd6-2
0.259
MAR-TRE-14ce9fd6-86
0.259
MAR-TRE-a3327163-20
0.258
MAR-TRE-6c5ef77a-27
0.258
MAR-TRE-14ce9fd6-4
0.256
MAR-TRE-6c5ef77a-71
0.256
MAR-TRE-1c920f6f-17
0.256
MAR-TRE-0fda4e82-31
0.255
MAR-TRE-f5c2d31c-91
0.253
MAR-TRE-6c5ef77a-47
0.253
MAR-TRE-f5c2d31c-6
0.253
MAR-TRE-0fda4e82-68
0.253
MAR-TRE-1c920f6f-15
0.250
MAR-TRE-a3327163-10
0.250
MAR-TRE-0fda4e82-6
0.250
MAR-TRE-0fda4e82-36
0.250
MAR-TRE-1c920f6f-38
0.250
MAR-TRE-1c920f6f-58
0.250
MAR-TRE-14ce9fd6-19
0.250
MAR-TRE-6c5ef77a-60
0.250
MAR-TRE-6c5ef77a-33
0.247
MAR-TRE-a3327163-15
0.247
MAR-TRE-14ce9fd6-20
0.247
MAR-TRE-6c5ef77a-7
0.247
MAR-TRE-a3327163-12
0.247
MAR-TRE-1c920f6f-4
0.245
MAR-TRE-a3327163-71
0.245
MAR-TRE-0fda4e82-12
0.244
MAR-TRE-1c920f6f-30
0.242
MAR-TRE-6c5ef77a-74
0.242
MAR-TRE-6c5ef77a-26
0.242
MAR-TRE-14ce9fd6-22
0.241
MAR-TRE-14ce9fd6-70
0.241