Molecular Properties | |
SMILES: | C=CC(=O)NC1CN(S(=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
0.731
JAN-GHE-bf40f168-2
0.681
JAN-GHE-bf40f168-5
0.604
JAN-GHE-bf40f168-7
0.443
MAK-UNK-30aad1f1-12
0.350
MAK-UNK-30aad1f1-16
0.321
JAN-GHE-bf40f168-3
0.315
MAK-UNK-30aad1f1-17
0.314
JAN-GHE-bf40f168-8
0.302
MAK-UNK-30aad1f1-8
0.300
JAN-GHE-bf40f168-1
0.294
MAK-UNK-30aad1f1-14
0.291
MAK-UNK-30aad1f1-9
0.286
MAK-UNK-30aad1f1-15
0.286
MAK-UNK-30aad1f1-2
0.279
PEI-IMP-668afc53-1
0.279
MAK-UNK-148caf23-14
0.271
PEI-IMP-ca0b2813-4
0.270
MAK-UNK-752736de-11
0.267
MAK-UNK-148caf23-19
0.263
MAK-UNK-148caf23-9
0.263
MAK-UNK-30aad1f1-7
0.261
MAK-UNK-148caf23-17
0.258
MAK-UNK-148caf23-13
0.258
MAK-UNK-30aad1f1-3
0.257
MAK-UNK-148caf23-16
0.256
MAK-UNK-148caf23-12
0.256
WAR-XCH-72a8c209-1
0.252
MAK-UNK-148caf23-11
0.252
MAK-UNK-148caf23-10
0.252
MAK-UNK-148caf23-8
0.252
SAD-SAT-2ceae68f-4
0.250
MAK-UNK-148caf23-15
0.248
MAK-UNK-51bb34f9-1
0.246
BEN-VAN-77cef4f8-11
0.244
MAK-UNK-30aad1f1-4
0.244
MAK-UNK-752736de-7
0.243
MAK-UNK-af83ef51-26
0.242
AAR-POS-d2a4d1df-5
0.242
MAK-UNK-30aad1f1-1
0.242
MAK-UNK-10dfa458-16
0.241
JOH-UNI-522b0723-7
0.240
MAK-UNK-148caf23-18
0.239
PET-SGC-cb62ec31-1
0.238
AGN-NEW-63f62ae9-1
0.238
AGN-NEW-63f62ae9-2
0.238
BEN-VAN-77cef4f8-10
0.235
MAK-UNK-af83ef51-25
0.235
MAK-UNK-516d8086-7
0.235
MAK-UNK-148caf23-20
0.234
BEN-VAN-77cef4f8-12
0.234
MAK-UNK-af83ef51-23
0.233
MAK-UNK-30aad1f1-6
0.231
JAN-GHE-bf40f168-11
0.231
MAK-UNK-148caf23-7
0.230
JAN-GHE-c863d918-1
0.229
SAD-SAT-bc31ec01-10
0.229
ABI-SAT-ddc50085-1
0.228
WAR-XCH-b0339bbe-16
0.226
MAK-UNK-c74072e5-4
0.225
JOH-UNI-7e3f498e-2
0.220
MAK-UNK-148caf23-22
0.219
BEN-VAN-77cef4f8-8
0.218
BEN-DND-362d364a-3
0.217
MAK-UNK-148caf23-21
0.217
MAK-UNK-af83ef51-32
0.217
MAR-TRE-92684b97-21
0.217
JOH-UNI-2440d4f3-1
0.217
MAK-UNK-516d8086-10
0.217
MAK-UNK-516d8086-18
0.217
ERI-UCB-fbdd3ea1-20
0.216
JOH-UNI-7e3f498e-3
0.216
DAV-IMP-59dd6621-15
0.216
SID-ELM-433ea7f3-3
0.215
MAK-UNK-009ebe36-6
0.214
MAK-UNK-af83ef51-24
0.214
JOH-UNI-522b0723-8
0.213
SAD-SAT-1f400d17-8
0.213
NIY-UNK-62612a68-1
0.213
NIY-UNK-62612a68-3
0.213
JAN-GHE-6413aaf8-3
0.212
PET-UNK-d61f3ea6-3
0.212
JOH-UNI-522b0723-13
0.211
MAR-TRE-92684b97-9
0.211
MAR-TRE-6a44bbf2-7
0.211
AAR-POS-d2a4d1df-37
0.211
MAR-TRE-1c920f6f-75
0.211
PET-SGC-cb83a00c-1
0.211
ERI-UCB-fbdd3ea1-23
0.211
BEN-DND-61647d40-9
0.211
MAK-UNK-148caf23-23
0.210
SAD-SAT-135344c3-3
0.210
NIY-UNK-62612a68-2
0.210
GAB-REV-df64cf17-14
0.210
THO-SYG-cc9e9a11-8
0.210
DAV-IMP-59dd6621-7
0.209
BEN-VAN-77cef4f8-7
0.209
ERI-UCB-fbdd3ea1-19
0.208
UNK-CYC-68f84b31-91
0.208
SAD-SAT-b55127ae-2
0.208