Molecular Properties | |
SMILES: | CC(=O)Sc1ccc(C2CCN(C(=O)CCl)CO2)cc1 |
MW: | 313.806 |
Fraction sp3: | 0.43 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 46.61 |
cLogP: | 2.8115 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
aryl_thiocarbonyl
thioester
thioester
Thiocarboxylic acids and their derivatives
Filter29_thioester
thioester
reactive_carbonyls
AAR-POS-d2a4d1df-33
NIM-UNI-43fe0159-3
0.667
NIM-UNI-43fe0159-12
0.641
NIM-UNI-43fe0159-7
0.639
NIM-UNI-43fe0159-9
0.639
NIM-UNI-43fe0159-1
0.627
NIM-UNI-43fe0159-5
0.627
NIM-UNI-43fe0159-4
0.617
NIM-UNI-43fe0159-8
0.609
NIM-UNI-43fe0159-2
0.607
NIM-UNI-43fe0159-6
0.607
NIM-UNI-43fe0159-10
0.600
MAK-UNK-704ed37c-16
0.400
JOK-SYG-8934678c-1
0.346
MAK-UNK-c97f7c8f-1
0.325
LON-WEI-120e5cf5-5
0.324
SAD-SAT-6b5a89f0-2
0.322
SAD-SAT-d8079f6f-4
0.322
MAR-TRE-6a44bbf2-39
0.320
AAR-POS-d2a4d1df-33
0.320
MAK-UNK-af83ef51-6
0.316
LON-WEI-120e5cf5-10
0.316
MAK-UNK-212f693e-13
0.311
MAK-UNK-c74072e5-8
0.307
MAK-UNK-6c8f5f75-1
0.306
MAK-UNK-212f693e-32
0.297
NIR-THE-0d6461ce-1
0.295
MAK-UNK-212f693e-10
0.293
MAR-TRE-6a44bbf2-86
0.293
LON-WEI-120e5cf5-15
0.293
LON-WEI-120e5cf5-19
0.293
MAK-UNK-704ed37c-7
0.292
SAD-SAT-29425be4-3
0.291
MAK-UNK-987948f6-5
0.290
GIA-UNK-a79af1bc-1
0.289
MAK-UNK-987948f6-15
0.289
LON-WEI-120e5cf5-20
0.289
MAK-UNK-3d7e3904-3
0.289
AAR-POS-0daf6b7e-21
0.288
MAK-UNK-750cfbcc-2
0.288
MAK-UNK-6ca90168-11
0.288
VIR-GIT-7b3d3065-3
0.286
AAR-POS-0daf6b7e-19
0.286
MAK-UNK-750cfbcc-1
0.286
MAR-TRE-6a44bbf2-53
0.284
MAK-UNK-7c9d1431-25
0.284
MAK-UNK-c97f7c8f-2
0.284
MAK-UNK-10dfa458-40
0.284
MAK-UNK-704ed37c-8
0.284
MAK-UNK-f983951f-21
0.283
WAR-XCH-79d12f6e-4
0.282
AAR-POS-0daf6b7e-6
0.282
MAR-TRE-6a44bbf2-15
0.282
NIR-THE-0d6461ce-8
0.282
SAD-SAT-29425be4-11
0.281
LON-WEI-120e5cf5-13
0.280
MAR-TRE-6a44bbf2-78
0.280
MAK-UNK-7c9d1431-13
0.280
AAR-POS-0daf6b7e-5
0.280
NIR-THE-0d6461ce-9
0.278
MAK-UNK-704ed37c-3
0.278
MAK-UNK-704ed37c-5
0.278
SAD-SAT-29425be4-14
0.277
LON-WEI-120e5cf5-21
0.277
MAK-UNK-d4768348-7
0.276
MAK-UNK-6ca90168-22
0.275
MAR-TRE-6a44bbf2-9
0.275
LON-WEI-120e5cf5-16
0.275
YOI-UNK-15f562e8-5
0.274
MAK-UNK-704ed37c-2
0.274
AAR-POS-0daf6b7e-18
0.274
MAK-UNK-3d7e3904-2
0.274
AAR-POS-5507155c-2
0.274
LON-WEI-120e5cf5-1
0.274
AAR-POS-f650c5f2-4
0.274
LON-WEI-120e5cf5-17
0.274
SAD-SAT-1b030f84-9
0.273
SAD-SAT-65574d3f-5
0.273
WAR-XCH-b0339bbe-3
0.273
MAK-UNK-704ed37c-14
0.273
MAK-UNK-d4768348-6
0.273
SAD-SAT-edc8a235-7
0.273
LON-WEI-120e5cf5-11
0.272
YOI-UNK-a533afbc-6
0.271
YOI-UNK-12211982-6
0.271
ASH-SAT-43770c7d-10
0.270
AAR-POS-0daf6b7e-2
0.270
AAR-POS-d2a4d1df-44
0.270
DRR-IMP-dff87f5e-3
0.270
MAK-UNK-704ed37c-6
0.270
SAD-SAT-edc8a235-10
0.270
SAD-SAT-29425be4-5
0.270
BEN-DND-76ad4ac9-4
0.269
STU-CHA-7e77017b-1
0.269
SAD-SAT-6b5a89f0-4
0.269
WAR-XCH-b0339bbe-18
0.269
VIK-SYN-9a3d118a-8
0.268
LON-WEI-120e5cf5-3
0.268
MAK-UNK-95198336-7
0.268
MAK-UNK-95198336-4
0.268
SAD-SAT-29425be4-20
0.267