Molecular Properties | |
SMILES: | Cn1nnnc1SCC(=O)Nc1ccc(C#N)cc1 |
MW: | 274.06 |
Fraction sp3: | 0.18 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 96.49 |
cLogP: | 0.81 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-3750837594 |
MolPort: | MolPort-002-276-982 |
MAR-TRE-a3327163-53
0.625
MAR-TRE-a3327163-42
0.600
MAR-TRE-0fda4e82-81
0.561
MAR-TRE-0fda4e82-14
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MAR-TRE-a3327163-43
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MAR-TRE-a3327163-32
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MAR-TRE-0fda4e82-11
0.500
MAR-TRE-1c920f6f-75
0.493
MAR-TRE-1c920f6f-65
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MAR-TRE-1c920f6f-37
0.434
MAR-TRE-1c920f6f-97
0.413
MAR-TRE-a3327163-88
0.388
MAR-TRE-6c5ef77a-90
0.383
MAR-TRE-1c920f6f-20
0.383
MAR-TRE-1c920f6f-100
0.370
MAR-TRE-1c920f6f-95
0.357
MAR-TRE-6c5ef77a-67
0.354
ANN-UNI-26382800-3
0.352
JOH-UNK-14e6adc5-2
0.352
MAR-TRE-a3327163-82
0.349
MAR-TRE-6c5ef77a-58
0.349
MAR-TRE-6c5ef77a-64
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MAR-TRE-6c5ef77a-35
0.345
MAR-TRE-6c5ef77a-74
0.341
MAR-TRE-1c920f6f-47
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MAR-TRE-0fda4e82-31
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MAR-TRE-a3327163-71
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MAR-TRE-6c5ef77a-16
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MAR-TRE-6c5ef77a-66
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MAR-TRE-a3327163-40
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MAR-TRE-0fda4e82-72
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MAR-TRE-0fda4e82-76
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MAR-TRE-f5c2d31c-10
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MAR-TRE-14ce9fd6-59
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MAR-TRE-14ce9fd6-78
0.329
MAR-TRE-6c5ef77a-32
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MAR-TRE-6c5ef77a-92
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MAR-TRE-0fda4e82-96
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MAR-TRE-6c5ef77a-12
0.322
MAR-TRE-14ce9fd6-7
0.315
MAR-TRE-74c6519b-35
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MAR-TRE-1c920f6f-19
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MAR-TRE-a3327163-48
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MAR-TRE-14ce9fd6-68
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MAR-TRE-1c920f6f-42
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MAR-TRE-a3327163-54
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MAR-TRE-14ce9fd6-6
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MAR-TRE-a3327163-61
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MAR-TRE-14ce9fd6-27
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MAR-TRE-f5c2d31c-44
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MAR-TRE-f5c2d31c-76
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MAR-TRE-a3327163-50
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MAR-TRE-1c920f6f-30
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MAR-TRE-0fda4e82-94
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MAR-TRE-14ce9fd6-61
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MAR-TRE-1c920f6f-26
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MAR-TRE-14ce9fd6-62
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MAR-TRE-6c5ef77a-51
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MAR-TRE-14ce9fd6-43
0.276
MAR-TRE-6c5ef77a-46
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MAK-UNK-f983951f-23
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MAR-TRE-6c5ef77a-45
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MAR-TRE-f5c2d31c-6
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MAR-TRE-6c5ef77a-47
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MAR-TRE-f5c2d31c-17
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MAR-TRE-0fda4e82-77
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MAR-TRE-a3327163-11
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MAR-TRE-6c5ef77a-55
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MAR-TRE-6c5ef77a-24
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MAR-TRE-a3327163-37
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MAR-TRE-2fd8122f-69
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MAR-TRE-6c5ef77a-26
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MAR-TRE-a3327163-80
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MAR-TRE-0fda4e82-29
0.264
MAR-TRE-14ce9fd6-37
0.264
MAR-TRE-0fda4e82-84
0.261
BEN-DND-61647d40-2
0.261
MAR-TRE-6c5ef77a-17
0.260
PET-SGC-708ec5d8-1
0.259
MAR-TRE-1c920f6f-44
0.258
MAR-TRE-0fda4e82-47
0.258
MAR-TRE-14ce9fd6-55
0.257
DAR-DIA-23aa0b97-6
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BEN-DND-61647d40-21
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MAR-TRE-a3327163-29
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RAL-THA-2d450e86-5
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MAR-TRE-6c5ef77a-33
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MAR-TRE-0fda4e82-59
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MAR-TRE-0fda4e82-30
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MAR-TRE-1c920f6f-91
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MAR-TRE-a3327163-20
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MAR-TRE-0fda4e82-100
0.253
MAR-TRE-14ce9fd6-4
0.250
DRR-IMP-38dce17f-7
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MAK-UNK-987948f6-3
0.250
VLA-UNK-411a133b-2
0.250
MAR-TRE-7f7bb9f0-90
0.250
MAK-UNK-6ca90168-14
0.250
MAR-TRE-fd17a9b8-97
0.248
MAK-UNK-30aad1f1-7
0.247