Molecular Properties | |
SMILES: | CC(=O)N1CCN(S(=O)(=O)C2=CC[SH]=C2)CC1 |
MW: | 276.383 |
Fraction sp3: | 0.6 |
HBA: | 3 |
HBD: | 1 |
Rotatable Bonds: | 2 |
TPSA: | 57.69 |
cLogP: | -0.3545 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
Activity Data | |
Average Inhibition @ 50 µM - Fluorescence: | -20.6063 |
Average Inhibition @ 50 µM - RapidFire: | 3.625 |
Relative Solubility @ 20 µM: | 0.99 |
Relative Solubility @ 100 µM: | 1.0 |
Order Status | |
Shipped: | synthesis in progress |
Thiocarbonyl group
Activated double bonds (3)
Filter88_ene_sulfone
thiols
thiol
Hetero_hetero
Thiocarbonyl_group
LON-WEI-8f408cad-3
MAK-UNK-10dfa458-6
0.673
MAK-UNK-d4768348-1
0.660
MAK-UNK-10dfa458-30
0.660
MAK-UNK-6435e6c2-10
0.453
MAK-UNK-6435e6c2-11
0.453
MAK-UNK-4c6b313a-1
0.453
ALE-MCD-a1893bfb-1
0.444
MAK-UNK-6435e6c2-5
0.421
MAK-UNK-6435e6c2-6
0.411
MAK-UNK-6435e6c2-1
0.411
ANT-OPE-7824651a-2
0.381
MAK-UNK-d4768348-2
0.355
SAD-SAT-3a925b8b-10
0.350
MAK-UNK-d4768348-7
0.349
MAK-UNK-d4768348-6
0.344
SAD-SAT-3a925b8b-8
0.343
ANT-OPE-7824651a-1
0.343
AAR-POS-d2a4d1df-27
0.339
MAR-TRE-6a44bbf2-68
0.339
MAR-LAB-efb042c5-5
0.339
SAD-SAT-3a925b8b-9
0.339
ALE-MCD-4ac17b19-1
0.338
WIL-LEE-23e8b574-1
0.333
MAK-UNK-d4768348-5
0.333
MAK-UNK-d4768348-8
0.333
MAR-TRE-6a44bbf2-78
0.333
MAK-UNK-7c9d1431-13
0.333
MAT-POS-b5746674-55
0.328
SAD-SAT-bc31ec01-9
0.328
MAK-UNK-d4768348-9
0.324
MAR-TRE-6a44bbf2-26
0.323
MAK-UNK-7c9d1431-8
0.323
MAK-UNK-d4768348-4
0.317
SAD-SAT-b55127ae-5
0.312
MAK-UNK-d4768348-3
0.308
DAN-MCD-5c762fbe-1
0.308
KEN-MCD-6084b33e-1
0.304
MAR-TRE-6a44bbf2-65
0.304
MAK-UNK-7c9d1431-11
0.304
TAT-ENA-80bfd3e5-43
0.304
MAK-UNK-7c9d1431-17
0.303
MAK-UNK-c74072e5-8
0.303
AAR-POS-d2a4d1df-44
0.302
MAK-UNK-10dfa458-18
0.302
SAD-SAT-3a925b8b-7
0.299
MAR-TRE-6a44bbf2-58
0.297
AAR-POS-0daf6b7e-15
0.297
SAD-SAT-3a925b8b-2
0.297
KAY-MCD-d0fe5261-1
0.297
MAK-UNK-10dfa458-46
0.297
MAT-POS-ee51dedd-2
0.297
SAD-SAT-2fd372d1-9
0.296
MAR-TRE-6a44bbf2-13
0.294
WAR-XCH-79d12f6e-6
0.294
AAR-POS-0daf6b7e-3
0.294
MAT-POS-b5746674-56
0.292
MAK-UNK-7c9d1431-22
0.290
MAK-UNK-7c9d1431-19
0.286
MAK-UNK-7c9d1431-9
0.286
MAR-TRE-6a44bbf2-21
0.286
MAK-UNK-7c9d1431-6
0.284
SAD-SAT-bc31ec01-5
0.281
MAK-UNK-902cc841-7
0.280
MAK-UNK-7264f48c-6
0.280
JAN-GHE-4287bd1a-1
0.279
MAR-TRE-6a44bbf2-32
0.279
ABB-MCD-f8003a30-1
0.279
MAK-UNK-7264f48c-5
0.278
PEI-IMP-ca0b2813-3
0.278
PEI-IMP-ca0b2813-2
0.277
SAD-SAT-f2e2579e-5
0.276
AAR-POS-d2a4d1df-36
0.275
AHN-SAT-02ef6d10-5
0.275
MAR-TRE-6a44bbf2-45
0.274
MAK-UNK-7c9d1431-30
0.274
MAK-UNK-902cc841-8
0.274
MAK-UNK-7c9d1431-12
0.273
SAD-SAT-9a6c5cf3-2
0.272
SAD-SAT-bc31ec01-8
0.270
SAD-SAT-3a925b8b-1
0.270
SIM-SYN-3099a863-2
0.269
MAK-UNK-7264f48c-1
0.269
MAR-TRE-6a44bbf2-18
0.269
AAR-POS-d2a4d1df-23
0.269
MAK-UNK-10dfa458-5
0.269
DAN-MCD-50ec7d1f-1
0.269
LON-WEI-8f408cad-4
0.269
MAK-UNK-902cc841-9
0.268
MAT-POS-b5746674-57
0.267
BEN-DND-6de5dfa0-23
0.265
MAK-UNK-10dfa458-29
0.265
PEI-IMP-ca0b2813-1
0.265
WIL-LEE-23e8b574-7
0.265
JAN-GHE-1d98ec1c-10
0.264
MAR-TRE-fd17a9b8-74
0.263
MAK-UNK-902cc841-10
0.262
JON-UIO-066ce08b-1
0.262
ZAC-MCD-2bc172dc-1
0.261
JON-UIO-066ce08b-4
0.261
MAK-UNK-7c9d1431-10
0.261