Molecular Properties | |
SMILES: | C=CC(=O)N1CCN(S(=O)(=O)C2=CC[SH]=C2)CC1 |
MW: | 288.06 |
Fraction sp3: | 0.45 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 57.69 |
cLogP: | -0.19 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
Thiocarbonyl group
Activated double bonds (3)
Filter88_ene_sulfone
thiols
thiol
Hetero_hetero
Thiocarbonyl_group
LON-WEI-8f408cad-3
MAK-UNK-23561bf6-1
0.673
MAK-UNK-d4768348-1
0.611
MAK-UNK-10dfa458-30
0.611
SAD-SAT-3a925b8b-10
0.574
PEI-IMP-3d837503-2
0.500
SAD-SAT-b55127ae-5
0.492
MAK-UNK-10dfa458-18
0.483
MAK-UNK-10dfa458-5
0.459
BEN-DND-03ad4429-3
0.459
BEN-DND-03ad4429-7
0.450
MAK-UNK-10dfa458-4
0.450
JAG-SYN-9c2cd0bd-1
0.450
JAN-GHE-4287bd1a-1
0.444
AHN-SAT-02ef6d10-5
0.438
AHN-SAT-02ef6d10-7
0.423
SAD-SAT-3a925b8b-8
0.343
SAD-SAT-3a925b8b-9
0.338
SAD-SAT-b55127ae-3
0.338
SAD-SAT-2ceae68f-4
0.338
MAK-UNK-d4768348-2
0.333
SAD-SAT-2ceae68f-7
0.325
MAK-UNK-d4768348-6
0.324
SAD-SAT-6b5a89f0-9
0.319
MAK-UNK-d4768348-5
0.313
MAK-UNK-d4768348-8
0.313
MAK-UNK-6ca90168-16
0.309
MAK-UNK-d4768348-7
0.309
MAK-UNK-10dfa458-2
0.303
SAD-SAT-1f400d17-1
0.302
MAK-UNK-10dfa458-9
0.300
MAK-UNK-d4768348-4
0.299
AHN-SAT-02ef6d10-6
0.299
DRR-IMP-dff87f5e-7
0.299
MAK-UNK-6ca90168-12
0.297
SAD-SAT-1f400d17-6
0.297
JOH-UNI-27ac80fd-26
0.297
MAK-UNK-6ca90168-21
0.297
SAD-SAT-f0a2747f-9
0.296
SAD-SAT-b55127ae-10
0.294
TOB-UNK-c2aba166-2
0.293
ANT-OPE-d972fbad-1
0.292
JAN-GHE-bf40f168-2
0.290
MAK-UNK-d4768348-3
0.290
JAN-GHE-bf40f168-1
0.289
MAK-UNK-10dfa458-1
0.288
AHN-SAT-02ef6d10-3
0.288
SAD-SAT-bc31ec01-9
0.288
MAK-UNK-d4768348-9
0.288
NAU-LAT-f723e322-6
0.287
MAR-TRE-6a44bbf2-26
0.286
MAK-UNK-7c9d1431-8
0.286
DRR-IMP-dff87f5e-9
0.286
MAK-UNK-6435e6c2-10
0.286
MAK-UNK-6435e6c2-11
0.286
MAK-UNK-4c6b313a-1
0.286
SAD-SAT-1f400d17-2
0.284
AAR-POS-d2a4d1df-44
0.284
MED-COV-4280ac29-14
0.284
DRR-IMP-dff87f5e-3
0.284
SAD-SAT-3a925b8b-7
0.282
ALE-MCD-a1893bfb-1
0.281
SAD-SAT-f0a2747f-6
0.280
DRR-IMP-dff87f5e-1
0.279
AAR-POS-d2a4d1df-27
0.279
MAR-LAB-efb042c5-5
0.279
AAR-POS-0daf6b7e-15
0.279
DRR-IMP-db50bf6e-5
0.279
SAD-SAT-3a925b8b-2
0.279
MAR-TRE-6a44bbf2-68
0.279
KAY-MCD-d0fe5261-1
0.279
MAR-TRE-6a44bbf2-58
0.279
AHN-SAT-b1e6fbb2-1
0.279
SAD-SAT-2ceae68f-5
0.279
BEN-DND-03ad4429-4
0.278
WAR-XCH-79d12f6e-6
0.278
RHE-UNK-eb059eb9-1
0.278
MAR-TRE-6a44bbf2-13
0.278
AAR-POS-0daf6b7e-3
0.278
SAD-SAT-b55127ae-4
0.275
MAK-UNK-7c9d1431-13
0.275
DAV-IMP-59dd6621-23
0.275
MAR-TRE-6a44bbf2-78
0.275
SAD-SAT-bc31ec01-8
0.273
SAD-SAT-3a925b8b-1
0.273
MAK-UNK-6ca90168-13
0.271
SAD-SAT-581007d4-8
0.271
AHN-SAT-02ef6d10-10
0.271
DAN-MCD-5c762fbe-1
0.271
BEN-DND-03ad4429-8
0.269
MAK-UNK-6435e6c2-5
0.269
PEI-IMP-3d837503-4
0.269
MAR-TRE-6a44bbf2-21
0.269
MAK-UNK-7c9d1431-9
0.269
MAK-UNK-7c9d1431-6
0.268
MAK-UNK-7c9d1431-17
0.268
DRR-IMP-dff87f5e-6
0.268
ANT-OPE-c0c3e7cc-1
0.268
MAK-UNK-c74072e5-8
0.268
SAD-SAT-2ceae68f-3
0.267
SAD-SAT-2ceae68f-1
0.265