Molecular Properties | |
SMILES: | C=CC(=O)N1C[C@H]2CN(S(=O)(=O)c3ccccc3-c3ccc(Nc4ccc(C#N)cn4)cc3)C[C@H]2C1 |
MW: | 499.596 |
Fraction sp3: | 0.22 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 106.4 |
cLogP: | 3.62878 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
Hetero_hetero
JAN-GHE-bf40f168-2
0.764
JAN-GHE-bf40f168-6
0.731
JAN-GHE-bf40f168-5
0.677
JAN-GHE-bf40f168-3
0.443
JAN-GHE-bf40f168-8
0.347
MAK-UNK-30aad1f1-12
0.340
JAN-GHE-bf40f168-1
0.339
JAN-GHE-bf40f168-7
0.320
PEI-IMP-668afc53-1
0.318
MAK-UNK-30aad1f1-17
0.317
MAK-UNK-30aad1f1-16
0.311
SAD-SAT-2ceae68f-4
0.297
PEI-IMP-ca0b2813-4
0.296
JAN-GHE-c863d918-1
0.286
MAK-UNK-30aad1f1-2
0.282
MAK-UNK-30aad1f1-14
0.282
MAK-UNK-30aad1f1-8
0.279
BEN-VAN-77cef4f8-11
0.275
BEN-VAN-77cef4f8-10
0.275
SAD-SAT-bc31ec01-10
0.274
BEN-VAN-77cef4f8-12
0.273
MAK-UNK-148caf23-14
0.273
MAK-UNK-c74072e5-4
0.270
MAK-UNK-752736de-11
0.269
MAK-UNK-148caf23-16
0.267
MAK-UNK-30aad1f1-9
0.265
MAK-UNK-30aad1f1-15
0.265
MAK-UNK-148caf23-19
0.265
MAK-UNK-30aad1f1-7
0.263
MAK-UNK-148caf23-13
0.260
MAK-UNK-148caf23-17
0.260
MAK-UNK-30aad1f1-3
0.259
MAT-POS-2db6411e-1
0.259
MAK-UNK-af83ef51-32
0.258
MAK-UNK-148caf23-12
0.258
MAK-UNK-af83ef51-25
0.256
MAK-UNK-af83ef51-23
0.254
MAK-UNK-af83ef51-24
0.254
MAK-UNK-af83ef51-26
0.254
MAK-UNK-148caf23-11
0.254
MAK-UNK-148caf23-8
0.254
JAN-GHE-bf40f168-12
0.250
MAK-UNK-148caf23-15
0.250
MAK-UNK-148caf23-18
0.250
MAR-TRE-6a44bbf2-7
0.248
AAR-POS-d2a4d1df-37
0.248
MAK-UNK-148caf23-9
0.246
MAK-UNK-30aad1f1-4
0.246
MAK-UNK-752736de-7
0.245
AAR-POS-d2a4d1df-5
0.244
MAK-UNK-30aad1f1-1
0.244
VIK-SYN-9a3d118a-8
0.243
PET-SGC-cb62ec31-1
0.240
ABI-SAT-ddc50085-1
0.240
SAD-SAT-f2e2579e-4
0.239
MAK-UNK-516d8086-7
0.237
JAN-GHE-6413aaf8-4
0.237
PET-SGC-cb83a00c-1
0.236
MAK-UNK-10dfa458-5
0.235
MAK-UNK-148caf23-20
0.235
MAK-UNK-148caf23-10
0.235
BEN-DND-03ad4429-3
0.235
PEI-IMP-3d837503-2
0.235
MAK-UNK-30aad1f1-6
0.233
SAD-SAT-2ceae68f-7
0.233
WAR-XCH-72a8c209-1
0.233
MAK-UNK-10dfa458-16
0.232
MAK-UNK-148caf23-7
0.232
DRV-UNK-64047f27-2
0.231
JOH-UNI-522b0723-7
0.231
DRV-UNK-dd7f8c68-2
0.231
TRY-UNI-9f475305-9
0.231
SAD-SAT-b55127ae-2
0.231
MAK-UNK-51bb34f9-1
0.230
BEN-DND-362d364a-3
0.228
BEN-VAN-77cef4f8-13
0.226
BEN-VAN-77cef4f8-14
0.226
SAD-SAT-b55127ae-5
0.225
JOH-UNI-522b0723-12
0.225
JAN-GHE-fd8d85a5-5
0.223
JOH-UNI-522b0723-13
0.223
DRR-IMP-dff87f5e-9
0.221
MAK-UNK-148caf23-22
0.221
BEN-VAN-77cef4f8-7
0.220
BEN-VAN-77cef4f8-8
0.220
JAN-GHE-4287bd1a-1
0.219
MAK-UNK-148caf23-21
0.219
MAK-UNK-516d8086-10
0.218
MAK-UNK-516d8086-18
0.218
JAN-GHE-bf40f168-10
0.218
AHN-SAT-02ef6d10-9
0.218
WAR-XCH-b0339bbe-16
0.217
SAD-SAT-135344c3-1
0.217
BEN-VAN-77cef4f8-9
0.216
MAK-UNK-10dfa458-4
0.216
BEN-DND-03ad4429-7
0.216
JAG-SYN-9c2cd0bd-1
0.216
SAD-SAT-f2e2579e-10
0.216
JOH-UNI-522b0723-8
0.215
PET-UNK-d61f3ea6-3
0.213