Molecular Properties | |
SMILES: | COc1ccc(NC(=O)CSCc2ccc(C#N)cc2)cc1 |
MW: | 312.09 |
Fraction sp3: | 0.18 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 62.12 |
cLogP: | 3.44 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-6237372710 |
MolPort: | MolPort-003-182-490 |
MAR-TRE-a3327163-40
0.581
MAR-TRE-14ce9fd6-62
0.483
MAR-TRE-6c5ef77a-67
0.468
MAR-TRE-a3327163-82
0.443
MAR-TRE-a3327163-42
0.432
MAR-TRE-a3327163-88
0.430
MAR-TRE-0fda4e82-11
0.425
MAR-TRE-14ce9fd6-59
0.418
MAR-TRE-a3327163-32
0.416
MAR-TRE-0fda4e82-56
0.413
MAR-TRE-f5c2d31c-76
0.405
MAR-TRE-6c5ef77a-16
0.405
MAR-TRE-0fda4e82-81
0.400
MAR-TRE-a3327163-43
0.397
MAR-TRE-a3327163-53
0.395
MAR-TRE-a3327163-71
0.391
MAR-TRE-7f7bb9f0-90
0.390
MAR-TRE-6c5ef77a-25
0.382
MAR-TRE-0fda4e82-14
0.382
MAR-TRE-1c920f6f-75
0.382
MAR-TRE-14ce9fd6-78
0.377
MAR-TRE-1c920f6f-65
0.373
MAR-TRE-6c5ef77a-64
0.369
MAR-TRE-a3327163-48
0.362
MAR-TRE-14ce9fd6-68
0.362
MAR-TRE-14ce9fd6-9
0.358
MAR-TRE-a3327163-54
0.357
MAR-TRE-6c5ef77a-58
0.356
MAR-TRE-6c5ef77a-35
0.337
MAR-TRE-6c5ef77a-12
0.330
MAR-TRE-14ce9fd6-61
0.329
MAR-TRE-1c920f6f-59
0.329
MAR-TRE-0fda4e82-76
0.326
JOH-UNK-14e6adc5-2
0.324
ANN-UNI-26382800-3
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MAK-UNK-f983951f-23
0.324
MAR-TRE-3e4e6814-98
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MAR-TRE-0fda4e82-72
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MAR-TRE-2fd8122f-69
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MAR-TRE-6c5ef77a-32
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RAL-MED-9a5eb9cb-13
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MAR-TRE-14ce9fd6-55
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MAR-TRE-0fda4e82-31
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MAR-TRE-1c920f6f-47
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MAR-TRE-6c5ef77a-66
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MAR-TRE-1c920f6f-91
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DRA-CSI-47e38074-6
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MAR-TRE-0fda4e82-59
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MAR-TRE-0fda4e82-74
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MAR-TRE-14ce9fd6-77
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MAR-TRE-6c5ef77a-74
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MAR-TRE-f5c2d31c-60
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NEL-UNI-1464a899-3
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DRA-CSI-7ec17797-14
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MAR-TRE-d0525fbf-25
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MAR-TRE-b77b7921-57
0.284
MAR-TRE-04c86cea-67
0.284
MAR-TRE-1c920f6f-100
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MAR-TRE-14ce9fd6-52
0.284
MAR-TRE-85681e92-91
0.282
MAR-TRE-d0525fbf-31
0.282
MAR-TRE-14ce9fd6-27
0.281
MAR-TRE-1c920f6f-20
0.281
MAR-TRE-fd17a9b8-97
0.280
RAL-THA-2d450e86-5
0.279
NEL-UNI-1464a899-8
0.278
MAR-TRE-14ce9fd6-29
0.278
MAR-TRE-6c5ef77a-92
0.275
MAR-TRE-0fda4e82-96
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MAR-TRE-1c920f6f-95
0.275
MAR-TRE-1c920f6f-42
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TRY-UNI-1fd04853-8
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MAR-TRE-f5c2d31c-10
0.272
LON-WEI-b8d98729-47
0.270
RAL-MED-9a5eb9cb-6
0.270
MAT-POS-b5746674-56
0.269
MAR-TRE-14ce9fd6-47
0.267
MAR-TRE-14ce9fd6-35
0.267
MAR-TRE-67513f76-55
0.267
MAR-TRE-b77b7921-82
0.265
MAR-TRE-14ce9fd6-13
0.264
RAL-MED-9a5eb9cb-7
0.264
AAR-POS-d2a4d1df-21
0.263
PET-SGC-0f1d26ed-2
0.262
MAR-TRE-f5c2d31c-44
0.262
DAR-DIA-23aa0b97-17
0.262
MAR-TRE-f6f5f473-85
0.260
DRR-IMP-38dce17f-7
0.260
MAK-UNK-6ca90168-14
0.260
MAR-TRE-a3327163-70
0.259
MAR-TRE-14ce9fd6-44
0.259
ANN-UNI-26382800-6
0.259
MAR-TRE-1c920f6f-43
0.259
RAL-MED-9a5eb9cb-14
0.258
MAR-TRE-e86a56b5-64
0.257
MAR-TRE-14ce9fd6-84
0.256
PET-SGC-cb62ec31-1
0.256
SWA-SYN-d2e6fa14-7
0.256
SWA-SYN-6423ea73-7
0.256
MAR-TRE-14ce9fd6-21
0.256