Molecular Properties | |
SMILES: | Cc1cc(CN(CC(=O)c2cc(C#N)cc3c2N=C(S(N)(=O)=O)C3)C(=O)NC2CC2)no1 |
MW: | 456.12 |
Fraction sp3: | 0.35 |
HBA: | 8 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 171.75 |
cLogP: | 1.29 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Ketone
FRA-DIA-3f9ae552-2
0.734
FRA-DIA-3f9ae552-1
0.426
PET-SGC-210d4c30-1
0.408
DAR-DIA-37454fd7-1
0.385
TRY-UNI-9f475305-6
0.382
AAR-POS-d2a4d1df-9
0.366
DAR-DIA-37454fd7-3
0.364
FRA-DIA-8640f307-2
0.348
SAD-SAT-cefd50cc-2
0.337
IFT-SAT-023cfffe-2
0.336
TRY-UNI-9f475305-7
0.321
TRY-UNI-9f475305-8
0.319
ALI-DIA-59c2fdb0-4
0.317
SIM-SYN-3099a863-1
0.315
DAR-DIA-37454fd7-2
0.313
FRA-DIA-8640f307-3
0.312
FRA-DIA-8640f307-1
0.307
ALI-DIA-59c2fdb0-1
0.303
ALI-DIA-59c2fdb0-5
0.293
ALI-DIA-59c2fdb0-3
0.292
ALI-DIA-59c2fdb0-6
0.288
RAF-SAT-b3ff87a1-1
0.287
ALI-DIA-59c2fdb0-2
0.285
IFT-SAT-023cfffe-5
0.280
ALI-DIA-59c2fdb0-7
0.269
ALI-DIA-59c2fdb0-8
0.269
SIM-SYN-7db9eb24-2
0.265
ALI-DIA-59c2fdb0-9
0.262
MAK-UNK-987948f6-1
0.258
RAF-SAT-b3ff87a1-2
0.246
JAC-SHE-cfe9e938-1
0.243
DAR-DIA-6a508060-14
0.225
PET-SGC-2aaf6909-1
0.225
SCO-CSI-e30c12ee-1
0.224
SIM-SYN-3099a863-2
0.222
IFT-SAT-023cfffe-4
0.221
MED-UNK-7e7dab56-6
0.211
MAD-UNK-521a29d8-1
0.211
IFT-SAT-023cfffe-1
0.211
CHA-KIN-f512e507-1
0.210
DAR-DIA-6a508060-16
0.209
MED-UNK-7e7dab56-9
0.207
MED-UNK-7e7dab56-10
0.205
MAR-TRE-e82e6c98-78
0.203
WAR-XCH-bdd24732-36
0.203
MAK-UNK-1cb0e944-10
0.200
MED-UNK-7e7dab56-11
0.198
HAR-NEW-e34cb1ae-4
0.197
MED-UNK-7e7dab56-7
0.197
CHA-KIN-cd2ef30b-1
0.195
JAN-LUN-3e0f9c09-3
0.194
MED-UNK-7e7dab56-2
0.193
NIM-UNI-310206f0-34
0.192
MIC-SGC-657978c3-7
0.191
MAK-UNK-0b1cbb06-5
0.191
ASH-UNK-40b46b30-4
0.191
JIM-PRI-216d613d-1
0.190
NIR-THE-0d6461ce-7
0.190
MAR-TRE-a3327163-68
0.189
EDJ-MED-ede277f6-8
0.189
MAR-TRE-1c920f6f-95
0.189
JAN-GHE-fd8d85a5-11
0.188
PHI-UNK-c3ab17cb-1
0.188
MAR-TRE-1c920f6f-1
0.188
CHA-KIN-f512e507-2
0.188
MED-UNK-7e7dab56-5
0.186
UNK-CYC-68f84b31-7
0.186
MIC-UNK-2744a8e2-3
0.186
FEL-WAB-fb168420-1
0.186
MAK-UNK-be3f299e-1
0.185
SEL-UNI-8426c22c-3
0.185
MAK-UNK-f2409524-3
0.185
SIM-SYN-a98e6a07-3
0.185
LIZ-THE-d3ff4653-2
0.184
ABI-SAT-4d06482b-4
0.184
HAR-NEW-e34cb1ae-5
0.184
MAR-TRE-0fda4e82-42
0.184
MAR-TRE-6c5ef77a-31
0.183
MIN-UNA-49990483-1
0.183
RAL-THA-901e9a10-3
0.183
TRY-UNI-2eddb1ff-6
0.183
JOR-UNI-61e7b1d5-28
0.183
MED-UNK-7e7dab56-8
0.183
JOR-UNI-61e7b1d5-29
0.182
MAK-UNK-f2409524-37
0.182
PET-SGC-f913cec9-1
0.182
SAD-SAT-cefd50cc-10
0.182
MIC-UNK-2744a8e2-5
0.182
PRA-FNM-579d1514-1
0.182
SIM-DEM-2843056b-4
0.181
WIL-UNI-1faa9b10-41
0.181
SIM-DEM-2843056b-3
0.181
MAR-TRE-be9ff7d2-8
0.180
GAB-REV-70cc3ca5-19
0.180
MAK-UNK-516d8086-7
0.180
MIC-SGC-657978c3-2
0.179
HAR-NEW-e34cb1ae-3
0.179
YUE-FRA-7d798063-1
0.179
YOI-UNK-15f562e8-3
0.179
JOK-SYG-ac99ed27-1
0.179