Molecular Properties | |
SMILES: | COCc1cc(C)nc(SCC(=O)NC2CCCCC2)c1C#N |
MW: | 333.15 |
Fraction sp3: | 0.59 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 75.01 |
cLogP: | 2.95 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-2151706476 |
MolPort: | MolPort-001-967-487 |
MAR-TRE-0fda4e82-53
0.718
MAR-TRE-6c5ef77a-18
0.629
MAR-TRE-6c5ef77a-9
0.627
MAR-TRE-6c5ef77a-29
0.578
MAR-TRE-6c5ef77a-28
0.573
MAR-TRE-6c5ef77a-32
0.560
MAR-TRE-a3327163-30
0.560
MAR-TRE-0fda4e82-8
0.554
MAR-TRE-a3327163-18
0.553
MAR-TRE-6c5ef77a-5
0.551
MAR-TRE-6c5ef77a-17
0.540
MAR-TRE-0fda4e82-69
0.521
MAR-TRE-6c5ef77a-60
0.458
MAR-TRE-14ce9fd6-1
0.458
MAR-TRE-1c920f6f-14
0.457
MAR-TRE-0fda4e82-2
0.448
MAR-TRE-a3327163-72
0.442
MAR-TRE-0fda4e82-23
0.440
MAR-TRE-a3327163-8
0.369
MAR-TRE-a3327163-11
0.365
MAR-TRE-a3327163-88
0.363
MAR-TRE-a3327163-29
0.360
MAR-TRE-fd17a9b8-23
0.359
MAR-TRE-1c920f6f-100
0.348
MAR-TRE-f5c2d31c-93
0.344
MAR-TRE-a3327163-6
0.341
MAR-TRE-0fda4e82-30
0.338
MAR-TRE-a3327163-80
0.337
MAR-TRE-1c920f6f-95
0.337
MAR-TRE-1c920f6f-20
0.330
MAR-TRE-a3327163-21
0.326
MAR-TRE-1c920f6f-81
0.323
MAR-TRE-a3327163-25
0.322
MAR-TRE-1c920f6f-94
0.319
MAR-TRE-fd17a9b8-96
0.306
MAR-TRE-1c920f6f-53
0.304
MAR-TRE-3159af1a-49
0.300
MAR-TRE-0fda4e82-13
0.292
SAD-SAT-edc8a235-1
0.292
MAR-TRE-a3327163-24
0.291
MAR-TRE-1c920f6f-29
0.290
MAR-TRE-0fda4e82-82
0.290
MAR-TRE-b77b7921-93
0.288
MAR-TRE-a3327163-41
0.286
MAR-TRE-a3327163-60
0.286
MAR-TRE-0fda4e82-59
0.284
MAR-TRE-1c920f6f-13
0.284
MAR-TRE-1c920f6f-11
0.283
MAR-TRE-0fda4e82-19
0.282
MAR-TRE-14ce9fd6-77
0.281
GIA-UNK-3f36037a-3
0.280
GIA-UNK-3f36037a-1
0.280
MAR-TRE-14ce9fd6-50
0.278
AAR-UNI-c25c2f1e-96
0.276
MAR-TRE-14ce9fd6-2
0.273
MAR-TRE-a3327163-37
0.272
MAR-TRE-a3327163-71
0.269
AAR-UNI-c25c2f1e-68
0.267
MAR-TRE-3159af1a-73
0.267
MAR-TRE-6c5ef77a-68
0.267
TRY-UNI-714a760b-7
0.267
MAR-TRE-6c5ef77a-3
0.265
MAR-TRE-0fda4e82-21
0.265
MAR-TRE-6c5ef77a-47
0.265
MAR-TRE-f5c2d31c-6
0.265
MAR-TRE-6c5ef77a-48
0.264
MAR-TRE-0fda4e82-68
0.264
MAR-TRE-1c920f6f-1
0.264
MAR-TRE-1c920f6f-15
0.263
MAR-TRE-a3327163-82
0.263
MAR-TRE-1c920f6f-58
0.262
MAR-TRE-1c920f6f-12
0.262
MAR-TRE-14ce9fd6-53
0.261
MAR-TRE-74c6519b-44
0.259
MAR-TRE-1c920f6f-5
0.259
ALE-HEI-f28a35b5-7
0.258
TRY-UNI-714a760b-11
0.258
MAR-TRE-f6f5f473-76
0.257
MAR-TRE-74c6519b-71
0.257
MAR-TRE-1c920f6f-4
0.257
MAR-TRE-f6f5f473-70
0.257
MAR-TRE-1c920f6f-17
0.255
MAR-TRE-6c5ef77a-74
0.255
MAR-TRE-74c6519b-3
0.255
JAN-GHE-76def03c-1
0.254
MAR-TRE-14ce9fd6-43
0.253
MAR-TRE-a3327163-79
0.253
MAR-TRE-f6f5f473-89
0.252
MAR-TRE-f6f5f473-98
0.252
MAK-UNK-f2409524-32
0.252
MAR-TRE-0fda4e82-22
0.250
MAR-TRE-1c920f6f-38
0.250
MAR-TRE-14ce9fd6-19
0.250
MAR-TRE-6c5ef77a-14
0.250
MAR-TRE-6c5ef77a-24
0.250
MAR-TRE-0fda4e82-36
0.250
MAR-TRE-1c920f6f-56
0.250
MAR-TRE-0fda4e82-6
0.250
MAR-TRE-f6f5f473-15
0.250
MAR-TRE-a3327163-10
0.250