Molecular Properties | |
SMILES: | C=CC(=O)N1CC(NS(=O)(=O)c2ccccc2-c2ccc(Nc3ccc(C#N)cn3)cc2)C1 |
MW: | 459.531 |
Fraction sp3: | 0.12 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 7 |
TPSA: | 115.19 |
cLogP: | 3.03898 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
Hetero_hetero
JAN-GHE-bf40f168-4
0.677
JAN-GHE-bf40f168-2
0.646
JAN-GHE-bf40f168-6
0.604
JAN-GHE-bf40f168-8
0.448
MAK-UNK-30aad1f1-12
0.337
JAN-GHE-bf40f168-3
0.336
JAN-GHE-bf40f168-1
0.315
MAK-UNK-30aad1f1-17
0.314
MAK-UNK-30aad1f1-16
0.308
JAN-GHE-bf40f168-7
0.297
JAN-GHE-c863d918-1
0.295
SAD-SAT-2ceae68f-4
0.295
MAK-UNK-30aad1f1-14
0.279
MAK-UNK-30aad1f1-8
0.277
BEN-VAN-77cef4f8-11
0.273
BEN-VAN-77cef4f8-10
0.273
BEN-VAN-77cef4f8-12
0.271
MAK-UNK-30aad1f1-2
0.268
MAK-UNK-752736de-11
0.267
MAK-UNK-30aad1f1-9
0.263
MAK-UNK-30aad1f1-15
0.263
MAK-UNK-af83ef51-23
0.262
MAK-UNK-af83ef51-24
0.262
MAK-UNK-51bb34f9-1
0.256
MAK-UNK-752736de-7
0.255
MAK-UNK-148caf23-19
0.254
MAK-UNK-af83ef51-26
0.252
MAK-UNK-148caf23-14
0.252
MAK-UNK-30aad1f1-7
0.250
MAK-UNK-148caf23-17
0.248
MAK-UNK-148caf23-15
0.248
MAK-UNK-148caf23-12
0.246
MAK-UNK-148caf23-16
0.246
MAK-UNK-30aad1f1-3
0.246
MAK-UNK-148caf23-9
0.244
MAK-UNK-af83ef51-25
0.244
MAK-UNK-30aad1f1-4
0.244
TAT-ENA-80bfd3e5-10
0.243
MAK-UNK-148caf23-10
0.243
MAK-UNK-148caf23-8
0.243
MAK-UNK-148caf23-11
0.242
AAR-POS-d2a4d1df-5
0.242
MAK-UNK-148caf23-13
0.239
MAK-UNK-148caf23-18
0.239
PET-SGC-cb62ec31-1
0.238
PEI-IMP-668afc53-1
0.235
MAT-POS-2db6411e-1
0.235
AAR-POS-d2a4d1df-37
0.234
MAR-TRE-6a44bbf2-7
0.234
MAK-UNK-30aad1f1-1
0.231
WAR-XCH-72a8c209-1
0.231
MAK-UNK-10dfa458-16
0.230
PET-UNK-d61f3ea6-3
0.230
RAV-REL-e0cd5b56-1
0.229
SAD-SAT-f2e2579e-4
0.227
JAN-GHE-bf40f168-10
0.227
MAK-UNK-af83ef51-32
0.227
BEN-DND-362d364a-3
0.226
WAR-XCH-b0339bbe-16
0.226
PEI-IMP-ca0b2813-4
0.226
MAK-UNK-148caf23-20
0.225
SAD-SAT-b55127ae-5
0.223
PET-SGC-cb83a00c-1
0.222
MIC-UNK-2744a8e2-5
0.222
MAK-UNK-148caf23-7
0.221
MAK-UNK-30aad1f1-6
0.221
TRY-UNI-9f475305-9
0.221
PEI-IMP-3d837503-2
0.220
JAN-GHE-6413aaf8-2
0.220
SAD-SAT-89668ff1-4
0.219
MAK-UNK-3f402c2b-13
0.219
ABI-SAT-ddc50085-1
0.219
VIK-SYN-9a3d118a-8
0.218
BEN-VAN-77cef4f8-7
0.218
BEN-VAN-77cef4f8-8
0.218
MAR-TRE-92684b97-21
0.217
MAK-UNK-516d8086-18
0.217
BEN-VAN-77cef4f8-14
0.216
BEN-VAN-77cef4f8-13
0.216
BEN-VAN-77cef4f8-9
0.215
MAK-UNK-516d8086-7
0.214
JOH-UNI-522b0723-8
0.213
NIY-UNK-62612a68-1
0.213
JOH-UNI-522b0723-11
0.211
MAK-UNK-10dfa458-8
0.211
MAR-TRE-92684b97-9
0.211
MAK-UNK-148caf23-22
0.210
TRY-UNI-9f475305-12
0.210
NIY-UNK-62612a68-2
0.210
GAB-REV-df64cf17-14
0.210
THO-SYG-cc9e9a11-8
0.210
DRV-UNK-64047f27-2
0.210
DRV-UNK-dd7f8c68-2
0.210
JOH-UNI-522b0723-7
0.210
MAK-UNK-148caf23-21
0.209
SAD-SAT-bc31ec01-10
0.208
DAN-MCD-02570321-1
0.208
JAN-GHE-6413aaf8-10
0.207
MAK-UNK-516d8086-10
0.207
SID-ELM-433ea7f3-2
0.206