Molecular Properties | |
SMILES: | CC(=O)SCc1ccc(C2CCN(C(=O)CCl)CO2)cc1 |
MW: | 327.833 |
Fraction sp3: | 0.47 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 46.61 |
cLogP: | 2.9526 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
thioester
thioester
Thiocarboxylic acids and their derivatives
Filter29_thioester
thioester
reactive_carbonyls
AAR-POS-d2a4d1df-33
NIM-UNI-43fe0159-4
0.667
NIM-UNI-43fe0159-8
0.656
NIM-UNI-43fe0159-2
0.656
NIM-UNI-43fe0159-6
0.656
NIM-UNI-43fe0159-10
0.646
NIM-UNI-43fe0159-11
0.641
NIM-UNI-43fe0159-1
0.623
NIM-UNI-43fe0159-7
0.609
NIM-UNI-43fe0159-9
0.609
NIM-UNI-43fe0159-3
0.607
NIM-UNI-43fe0159-5
0.597
JOK-SYG-8934678c-1
0.385
MAK-UNK-704ed37c-16
0.381
LON-WEI-120e5cf5-10
0.321
MAK-UNK-212f693e-13
0.316
MAK-UNK-c97f7c8f-1
0.312
MAR-TRE-6a44bbf2-9
0.312
MAR-TRE-6a44bbf2-39
0.308
AAR-POS-d2a4d1df-33
0.308
SAD-SAT-d8079f6f-4
0.306
SAD-SAT-6b5a89f0-2
0.306
MAK-UNK-c97f7c8f-2
0.305
WAR-XCH-79d12f6e-4
0.304
MAK-UNK-212f693e-32
0.303
AAR-POS-0daf6b7e-5
0.303
NIR-THE-0d6461ce-1
0.300
SAD-SAT-29425be4-11
0.300
MAR-TRE-6a44bbf2-86
0.299
LON-WEI-120e5cf5-15
0.299
LON-WEI-120e5cf5-19
0.298
GIA-UNK-a79af1bc-1
0.295
MAK-UNK-c74072e5-8
0.295
LON-WEI-120e5cf5-20
0.295
MAR-TRE-6a44bbf2-53
0.289
MAK-UNK-7c9d1431-25
0.289
MAK-UNK-af83ef51-6
0.287
AAR-POS-0daf6b7e-6
0.287
MAR-TRE-6a44bbf2-15
0.287
MAR-TRE-6a44bbf2-54
0.284
NIR-THE-0d6461ce-9
0.284
MAK-UNK-7c9d1431-16
0.284
MAK-UNK-704ed37c-3
0.284
LON-WEI-120e5cf5-21
0.282
MAK-UNK-212f693e-10
0.282
AAR-POS-0daf6b7e-13
0.280
LON-WEI-8f408cad-7
0.280
MAK-UNK-212f693e-8
0.280
AAR-POS-5507155c-2
0.279
LON-WEI-120e5cf5-1
0.279
AAR-POS-f650c5f2-4
0.279
LON-WEI-120e5cf5-17
0.279
LON-WEI-120e5cf5-5
0.278
LON-WEI-120e5cf5-11
0.277
MAK-UNK-987948f6-5
0.277
DRR-IMP-38dce17f-7
0.276
MAK-UNK-6ca90168-14
0.276
ASH-SAT-43770c7d-10
0.276
MAK-UNK-6ca90168-11
0.276
MAK-UNK-750cfbcc-2
0.275
WAR-XCH-bdd24732-32
0.275
AAR-POS-0daf6b7e-21
0.274
MAK-UNK-7c9d1431-29
0.274
ANT-OPE-3756b28b-1
0.274
LON-WEI-120e5cf5-3
0.274
MAK-UNK-750cfbcc-1
0.273
MAK-UNK-6c8f5f75-1
0.273
SAD-SAT-29425be4-15
0.273
NIR-THE-0d6461ce-8
0.272
LON-WEI-120e5cf5-13
0.271
GIA-UNK-20b63697-2
0.271
AAR-POS-d2a4d1df-29
0.270
MAR-TRE-6a44bbf2-61
0.270
MAK-UNK-f983951f-21
0.270
SAD-SAT-29425be4-13
0.270
MAR-TRE-6a44bbf2-78
0.269
MAK-UNK-7c9d1431-13
0.269
MAK-UNK-7c9d1431-14
0.268
SAD-SAT-29425be4-14
0.267
WAR-XCH-79d12f6e-5
0.267
SAD-SAT-29425be4-3
0.267
MAK-UNK-d4768348-7
0.266
LON-WEI-120e5cf5-16
0.265
MAK-UNK-3d7e3904-2
0.264
MAK-UNK-3d7e3904-3
0.264
MAR-TRE-6a44bbf2-14
0.264
NIR-THE-0d6461ce-5
0.264
NIR-THE-0d6461ce-4
0.264
SAD-SAT-29425be4-27
0.263
MAK-UNK-704ed37c-7
0.263
AAR-POS-0daf6b7e-18
0.263
MAK-UNK-e4a48a85-18
0.263
LON-WEI-120e5cf5-8
0.263
NIR-THE-0d6461ce-3
0.263
MAK-UNK-987948f6-15
0.263
MAK-UNK-d4768348-6
0.263
SAD-SAT-65574d3f-5
0.261
MAK-UNK-69bf97dd-9
0.261
MAK-UNK-704ed37c-14
0.261
MAK-UNK-69bf97dd-4
0.260
MAK-UNK-7c9d1431-24
0.260