Molecular Properties | |
SMILES: | COCc1cc(C)nc(SCC(=O)NCc2ccccc2)c1C#N |
MW: | 341.12 |
Fraction sp3: | 0.28 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 75.01 |
cLogP: | 2.82 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-2072717925 |
MolPort: | MolPort-001-906-142 |
MAR-TRE-6c5ef77a-18
0.643
MAR-TRE-6c5ef77a-9
0.618
MAR-TRE-6c5ef77a-32
0.610
MAR-TRE-a3327163-18
0.602
MAR-TRE-6c5ef77a-17
0.588
MAR-TRE-1c920f6f-14
0.587
MAR-TRE-6c5ef77a-28
0.566
MAR-TRE-0fda4e82-42
0.560
MAR-TRE-6c5ef77a-29
0.553
MAR-TRE-6c5ef77a-5
0.544
MAR-TRE-0fda4e82-53
0.534
MAR-TRE-0fda4e82-69
0.514
MAR-TRE-a3327163-72
0.506
MAR-TRE-0fda4e82-8
0.494
MAR-TRE-0fda4e82-23
0.470
MAR-TRE-a3327163-36
0.466
MAR-TRE-6c5ef77a-60
0.452
MAR-TRE-a3327163-11
0.427
MAR-TRE-1c920f6f-81
0.425
MAR-TRE-a3327163-88
0.404
MAR-TRE-a3327163-8
0.365
MAR-TRE-1c920f6f-100
0.359
MAR-TRE-1c920f6f-20
0.355
MAR-TRE-1c920f6f-95
0.347
MAR-TRE-1c920f6f-94
0.344
MAR-TRE-a3327163-29
0.341
MAR-TRE-a3327163-6
0.337
MAR-TRE-0fda4e82-30
0.333
MAR-TRE-1c920f6f-96
0.333
MAR-TRE-a3327163-80
0.333
MAR-TRE-0fda4e82-24
0.330
MAR-TRE-1c920f6f-53
0.330
MAR-TRE-14ce9fd6-77
0.322
MAR-TRE-a3327163-21
0.322
MAR-TRE-a3327163-24
0.321
MAR-TRE-a3327163-25
0.318
MAR-TRE-14ce9fd6-50
0.318
NAU-LAT-64f4b287-9
0.317
MAR-TRE-3159af1a-14
0.316
MAR-TRE-a3327163-76
0.316
MAR-TRE-6c5ef77a-2
0.313
MAR-TRE-a3327163-82
0.312
MAR-TRE-0fda4e82-59
0.307
GIA-UNK-3f36037a-5
0.301
MAR-TRE-1c920f6f-29
0.301
MAR-TRE-6c5ef77a-47
0.300
MAR-TRE-f5c2d31c-6
0.300
GIA-UNK-3f36037a-6
0.299
MAR-TRE-3e4e6814-5
0.296
MAR-TRE-3e4e6814-14
0.295
MAR-TRE-1c920f6f-70
0.293
MAR-TRE-4b834d9a-23
0.292
AAR-UNI-c25c2f1e-9
0.292
MAR-TRE-3e4e6814-12
0.288
MAR-TRE-14ce9fd6-65
0.287
MAR-TRE-0fda4e82-82
0.287
JOH-UNI-c7afdb96-15
0.286
MAR-TRE-a3327163-37
0.284
MAR-TRE-0fda4e82-1
0.283
LON-WEI-1908424e-1
0.283
MAR-TRE-1c920f6f-42
0.280
MAR-TRE-0fda4e82-19
0.279
MAR-TRE-a3327163-71
0.279
MAR-TRE-6c5ef77a-74
0.278
AAR-UNI-c25c2f1e-21
0.277
MAR-TRE-0fda4e82-21
0.277
MAR-TRE-6c5ef77a-48
0.276
MAR-TRE-6c5ef77a-3
0.276
MAR-TRE-6c5ef77a-67
0.276
RAF-POL-b61b4b25-9
0.275
MAR-TRE-6c5ef77a-16
0.275
MAT-POS-b5746674-136
0.275
MAR-TRE-f6f5f473-55
0.274
MAR-TRE-0fda4e82-60
0.272
MAR-TRE-a3327163-41
0.269
MAR-TRE-a3327163-60
0.267
MAT-GRU-7002a1a0-1
0.267
MAR-TRE-3e4e6814-7
0.266
MAR-TRE-0fda4e82-31
0.265
MAR-TRE-f6f5f473-94
0.265
UNK-CYC-68f84b31-36
0.264
MAR-TRE-f5c2d31c-84
0.263
MAR-TRE-a3327163-79
0.263
MAR-TRE-0fda4e82-13
0.263
MAR-TRE-14ce9fd6-43
0.263
MAR-TRE-0fda4e82-84
0.263
MAR-TRE-3e4e6814-73
0.262
ALP-POS-780445ae-5
0.261
MAR-TRE-a3327163-43
0.260
MAR-TRE-6c5ef77a-14
0.260
MAR-TRE-0fda4e82-76
0.260
AAR-UNI-c25c2f1e-63
0.260
NIC-BIO-3276ca7f-7
0.260
MAT-POS-b5746674-123
0.260
LON-WEI-4d77710c-73
0.259
LON-WEI-5e7d1b3e-73
0.259
MAR-TRE-04c86cea-6
0.259
SAD-SAT-2fd372d1-2
0.258
MAR-TRE-0fda4e82-88
0.258
MAR-TRE-14ce9fd6-23
0.258