Molecular Properties | |
SMILES: | CC(NC(=O)C(=O)NC1CC1)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1 |
MW: | 421.09 |
Fraction sp3: | 0.26 |
HBA: | 4 |
HBD: | 3 |
Rotatable Bonds: | 5 |
TPSA: | 118.36 |
cLogP: | 2.11 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
alpha_dicarbonyl
diketo group
α-Diketones
Filter41_12_dicarbonyl
1,2-dicarbonyl not in ring
Long aliphatic chain
Oxalyl
DAV-CRI-14a23e73-1
EDJ-MED-f073a5ff-2
0.696
EDJ-MED-8698005e-1
0.667
DAV-CRI-14a23e73-1
0.630
EDJ-MED-f073a5ff-1
0.630
EDJ-MED-f073a5ff-3
0.575
JON-UIO-82a15e73-5
0.500
JON-UIO-82a15e73-3
0.486
JON-UIO-d28d79fe-5
0.434
DAV-CRI-14a23e73-2
0.430
VIJ-CYC-1a381570-8
0.429
DAV-CRI-14a23e73-4
0.425
JON-UIO-82a15e73-2
0.388
JON-UIO-d28d79fe-7
0.360
JON-UIO-82a15e73-7
0.359
JON-UIO-d28d79fe-6
0.341
JON-UIO-82a15e73-4
0.337
JON-UIO-82a15e73-9
0.333
JON-UIO-82a15e73-6
0.329
RIT-RIT-fdc869b4-1
0.318
WAR-XCH-b6889685-47
0.311
JON-UIO-82a15e73-1
0.311
WAR-XCH-b6889685-23
0.309
JON-UIO-82a15e73-8
0.295
WAR-XCH-b6889685-48
0.293
JON-UIO-82a15e73-10
0.289
JON-UIO-d28d79fe-4
0.286
WAR-XCH-b6889685-25
0.284
DAV-CRI-14a23e73-6
0.283
WAR-XCH-b6889685-49
0.281
WIL-UNI-1faa9b10-24
0.277
JOK-SYG-ac99ed27-1
0.276
JON-UIO-82a15e73-12
0.272
DAV-CRI-3edb475e-2
0.272
WAR-XCH-b6889685-35
0.271
WAR-XCH-b72a1bbc-3
0.270
DAV-CRI-14a23e73-5
0.270
DAV-CRI-f9b12666-1
0.270
VIJ-CYC-1a381570-6
0.269
MAK-UNK-af83ef51-17
0.262
WIL-UNI-1faa9b10-49
0.260
WAR-XCH-b6889685-36
0.257
MAT-POS-7dfc56d9-1
0.257
WAR-XCH-b72a1bbc-2
0.257
CHR-SOS-7098f804-15
0.255
DAV-CRI-f9b12666-2
0.254
WAR-XCH-b6889685-53
0.253
DAV-CRI-3edb475e-6
0.253
JON-UIO-d28d79fe-8
0.250
MAR-TRE-f5c2d31c-72
0.250
SAD-SAT-1f400d17-4
0.248
SAD-SAT-581007d4-10
0.247
WAR-XCH-b6889685-64
0.247
WAR-XCH-b6889685-29
0.247
WAR-XCH-b72a1bbc-14
0.247
WAR-XCH-b6889685-45
0.245
JOK-SYG-6ec557d2-1
0.243
WAR-XCH-b6889685-27
0.242
WAR-XCH-b6889685-26
0.242
NIR-THE-0d6461ce-5
0.240
WAR-XCH-b6889685-31
0.239
SAD-SAT-581007d4-3
0.239
WAR-XCH-b72a1bbc-39
0.239
WAR-XCH-b6889685-24
0.239
WAR-XCH-b72a1bbc-48
0.239
VIJ-CYC-1a381570-5
0.239
IND-SYN-5e5c1c3e-1
0.237
IND-SYN-a2b2ab0e-2
0.237
IND-SYN-830dcead-1
0.237
WAR-XCH-b6889685-30
0.237
WAR-XCH-b6889685-62
0.237
WAR-XCH-b6889685-54
0.235
SAD-SAT-89668ff1-4
0.235
MAR-TRE-6a44bbf2-73
0.235
SAD-SAT-65574d3f-2
0.235
WAR-XCH-b6889685-7
0.232
WAR-XCH-b6889685-42
0.232
HEI-REL-0c990a45-1
0.232
WAR-XCH-b72a1bbc-46
0.232
MAT-POS-bfefc3ea-4
0.232
WAR-XCH-b72a1bbc-9
0.232
WAR-XCH-b72a1bbc-43
0.232
WAR-XCH-79d12f6e-4
0.231
MED-UNK-7e7dab56-6
0.231
WAR-XCH-b6889685-56
0.231
WAR-XCH-b72a1bbc-35
0.230
WAR-XCH-b72a1bbc-10
0.230
MAT-POS-b5746674-77
0.229
WAR-XCH-b72a1bbc-4
0.229
LIZ-THE-d3ff4653-2
0.229
TRY-UNI-9f475305-8
0.229
MAK-UNK-f983951f-9
0.229
WAR-XCH-b6889685-57
0.228
AAR-POS-0daf6b7e-45
0.228
NAU-LAT-b0463c38-5
0.228
WAR-XCH-b72a1bbc-40
0.227
VIJ-CYC-1a381570-11
0.226
AAR-POS-0daf6b7e-10
0.226
WAR-XCH-b6889685-33
0.226
LIZ-THE-d3ff4653-1
0.225
WAR-XCH-b72a1bbc-6
0.225