Molecular Properties | |
SMILES: | CC(=O)N1CCN(C/C=C/C(=O)c2ccc(S(N)(=O)=O)cc2)CC1 |
MW: | 351.428 |
Fraction sp3: | 0.38 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 100.78 |
cLogP: | 0.237000000000001 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
Activated double bonds (2)
Filter44_michael_acceptor2
Ketone
vinyl michael acceptor1
WIL-LEE-23e8b574-7
0.435
JAN-GHE-1d98ec1c-9
0.372
HEI-REL-0c990a45-1
0.370
JAN-GHE-1d98ec1c-5
0.362
JAN-GHE-1d98ec1c-1
0.359
HEI-REL-0c990a45-2
0.358
BEN-DND-6de5dfa0-25
0.355
LON-WEI-b8d98729-4
0.338
JAN-GHE-1d98ec1c-7
0.338
HEI-REL-0c990a45-4
0.333
CHR-UNK-b46452fc-1
0.333
CHR-UNK-e061132b-1
0.333
NIM-UNI-02269248-3
0.329
WIL-LEE-23e8b574-4
0.329
JAN-GHE-1d98ec1c-6
0.325
MAT-POS-7dfc56d9-1
0.323
JAN-GHE-1d98ec1c-8
0.312
MIH-UNI-6b9ca91a-9
0.310
JAN-GHE-1d98ec1c-2
0.304
JAN-GHE-1d98ec1c-3
0.301
JAN-GHE-1d98ec1c-4
0.301
MAK-UNK-6435e6c2-2
0.300
JOK-SYG-6ec557d2-1
0.286
MAK-UNK-6435e6c2-3
0.286
HEI-REL-0c990a45-5
0.284
AAR-POS-0daf6b7e-45
0.284
KIM-UNI-7d12df64-3
0.282
SAD-SAT-89668ff1-6
0.279
SAD-SAT-65574d3f-1
0.276
AHN-SAT-de2502ba-14
0.276
HEI-REL-0c990a45-3
0.276
SAD-SAT-581007d4-4
0.272
AAR-POS-d2a4d1df-4
0.270
ISA-SCH-8e98219b-2
0.269
BEN-DND-031a96cc-5
0.268
BEN-DND-031a96cc-4
0.268
MAK-UNK-6435e6c2-11
0.268
MAK-UNK-6435e6c2-10
0.268
MAK-UNK-4c6b313a-1
0.268
WAR-XCH-b72a1bbc-14
0.268
PED-UNI-89deb5c9-1
0.267
WAR-XCH-b72a1bbc-23
0.267
MAK-UNK-af83ef51-17
0.265
SAD-SAT-f2e2579e-5
0.264
ALE-MCD-a1893bfb-1
0.264
MAK-UNK-23561bf6-1
0.264
PAU-UNI-2d648ace-1
0.263
BEN-VAN-c986b20b-1
0.261
MAK-UNK-6ca90168-19
0.261
AND-UNI-23ac02e4-1
0.260
WIL-LEE-23e8b574-2
0.260
MAK-UNK-7c9d1431-13
0.260
MAR-TRE-6a44bbf2-78
0.260
PAT-UNK-b2d83456-3
0.259
MIH-UNI-e573136b-4
0.258
WIL-LEE-23e8b574-1
0.257
KIM-UNI-2ee5d8f9-1
0.257
PAT-UNK-b2d83456-1
0.256
SAD-SAT-581007d4-3
0.256
ANG-FNM-4baa7e20-1
0.256
EDJ-MED-3c65e9ce-2
0.256
WAR-XCH-b6889685-54
0.253
MAK-UNK-6435e6c2-5
0.253
JON-UIO-066ce08b-3
0.253
WAR-XCH-b72a1bbc-20
0.253
BEN-DND-6de5dfa0-23
0.253
BEN-DND-6de5dfa0-27
0.253
SEL-UNI-cd366922-7
0.253
DAR-DIA-fb20be43-9
0.253
SAD-SAT-89668ff1-4
0.250
PAT-UNK-b2d83456-2
0.250
JOH-UNK-14e6adc5-7
0.250
MAK-UNK-0b1cbb06-4
0.250
WAR-XCH-b6889685-15
0.250
WAR-XCH-b72a1bbc-1
0.250
WAR-XCH-b72a1bbc-9
0.250
WAR-XCH-b72a1bbc-19
0.250
WAR-XCH-b6889685-16
0.250
WAR-XCH-b6889685-23
0.250
WAR-XCH-b6889685-29
0.250
HAR-NEW-e34cb1ae-6
0.247
MED-UNK-7e7dab56-3
0.247
BEN-DND-6de5dfa0-22
0.247
BEN-DND-6de5dfa0-24
0.247
BEN-DND-6de5dfa0-26
0.247
SAD-SAT-f0a2747f-9
0.247
SAD-SAT-581007d4-6
0.247
LIZ-THE-57c545eb-1
0.246
HAR-NEW-e34cb1ae-5
0.245
STU-CHA-83dacf15-2
0.245
JAR-IMP-ed466bb3-13
0.244
NAU-LAT-3f5f3993-4
0.244
EDJ-MED-3c65e9ce-1
0.244
BEN-DND-93268d01-8
0.244
WAR-XCH-b6889685-25
0.244
WAR-XCH-b6889685-20
0.244
MAK-UNK-6435e6c2-6
0.243
MAK-UNK-6435e6c2-1
0.243
LIZ-THE-d3ff4653-1
0.243
NIM-UNI-bb610069-3
0.242