Molecular Properties | |
SMILES: | COCc1cc(C)nc(SCC(=O)Nc2nc(C)cs2)c1C#N |
MW: | 348.07 |
Fraction sp3: | 0.33 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 87.9 |
cLogP: | 2.9 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-9706986319 |
MolPort: | MolPort-001-630-229 |
aminothiazole
MAR-TRE-6c5ef77a-29
0.688
MAR-TRE-6c5ef77a-9
0.658
MAR-TRE-6c5ef77a-18
0.638
MAR-TRE-6c5ef77a-32
0.625
MAR-TRE-a3327163-18
0.617
MAR-TRE-6c5ef77a-17
0.602
MAR-TRE-0fda4e82-42
0.573
MAR-TRE-a3327163-30
0.566
MAR-TRE-6c5ef77a-5
0.558
MAR-TRE-0fda4e82-53
0.547
MAR-TRE-0fda4e82-69
0.528
MAR-TRE-0fda4e82-8
0.506
MAR-TRE-6c5ef77a-14
0.494
MAR-TRE-6c5ef77a-60
0.465
MAR-TRE-a3327163-72
0.464
MAR-TRE-a3327163-29
0.463
MAR-TRE-1c920f6f-14
0.463
MAR-TRE-0fda4e82-23
0.446
MAR-TRE-a3327163-80
0.435
MAR-TRE-a3327163-88
0.414
MAR-TRE-1c920f6f-100
0.382
MAR-TRE-1c920f6f-20
0.378
MAR-TRE-a3327163-8
0.373
MAR-TRE-1c920f6f-95
0.370
MAR-TRE-a3327163-11
0.369
MAR-TRE-6c5ef77a-68
0.351
MAR-TRE-a3327163-6
0.345
MAR-TRE-0fda4e82-30
0.342
MAR-TRE-0fda4e82-59
0.340
MAR-TRE-1c920f6f-53
0.337
MAR-TRE-1c920f6f-94
0.337
MAR-TRE-a3327163-21
0.329
MAR-TRE-a3327163-25
0.326
MAR-TRE-0fda4e82-19
0.317
MAR-TRE-0fda4e82-68
0.317
MAR-TRE-1c920f6f-81
0.312
MAR-TRE-0fda4e82-63
0.309
MAR-TRE-1c920f6f-29
0.308
MAR-TRE-0fda4e82-82
0.308
MAR-TRE-6c5ef77a-47
0.306
MAR-TRE-f5c2d31c-6
0.306
MAR-TRE-a3327163-82
0.305
MAR-TRE-0fda4e82-36
0.301
MAR-TRE-1c920f6f-58
0.301
MAR-TRE-6c5ef77a-26
0.298
MAR-TRE-6c5ef77a-74
0.298
MAR-TRE-a3327163-24
0.295
MAR-TRE-6c5ef77a-20
0.295
MAR-TRE-fd17a9b8-24
0.291
MAR-TRE-a3327163-15
0.290
MAR-TRE-0fda4e82-100
0.286
MAR-TRE-14ce9fd6-77
0.284
MAR-TRE-0fda4e82-21
0.284
MAR-TRE-a3327163-34
0.283
MAR-TRE-0fda4e82-31
0.283
MAR-TRE-a3327163-7
0.282
MAR-TRE-14ce9fd6-43
0.281
MAR-TRE-14ce9fd6-50
0.281
MAR-TRE-a3327163-2
0.277
MAR-TRE-6c5ef77a-33
0.276
MAR-TRE-a3327163-37
0.275
MAR-TRE-a3327163-60
0.274
MAR-TRE-a3327163-20
0.274
MAR-TRE-a3327163-71
0.272
MAR-TRE-0fda4e82-22
0.268
MAR-TRE-6c5ef77a-67
0.268
MAR-TRE-0fda4e82-13
0.268
MAR-TRE-6c5ef77a-48
0.267
MAR-TRE-1c920f6f-1
0.267
MAR-TRE-a3327163-10
0.267
MAR-TRE-f5c2d31c-17
0.265
MAR-TRE-0fda4e82-76
0.265
MAR-TRE-1c920f6f-13
0.260
MAR-TRE-6c5ef77a-22
0.260
MAR-TRE-0fda4e82-38
0.260
MAR-TRE-a3327163-50
0.255
MAR-TRE-a3327163-35
0.255
MAR-TRE-6c5ef77a-16
0.255
MAR-TRE-1c920f6f-19
0.255
MAR-TRE-a3327163-61
0.253
MAR-TRE-0fda4e82-33
0.253
MAR-TRE-14ce9fd6-27
0.253
MAR-TRE-0fda4e82-60
0.252
MAR-TRE-1c920f6f-12
0.252
MAR-TRE-0fda4e82-94
0.250
MAR-TRE-14ce9fd6-65
0.250
MAR-TRE-74c6519b-44
0.250
MAR-TRE-6c5ef77a-31
0.250
MAR-TRE-a3327163-27
0.248
MAR-TRE-1c920f6f-4
0.248
MAR-TRE-0fda4e82-43
0.248
MAR-TRE-1c920f6f-11
0.248
MAR-TRE-6c5ef77a-27
0.248
MAR-TRE-0fda4e82-20
0.248
MAR-TRE-0fda4e82-96
0.248
MAR-TRE-1c920f6f-26
0.248
MAR-TRE-a3327163-41
0.247
MAR-TRE-14ce9fd6-2
0.247
NIC-UNK-64545e17-1
0.247
MAR-TRE-1c920f6f-30
0.245