Molecular Properties | |
SMILES: | CC(NC(=O)C(=O)NCc1ccccn1)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1 |
MW: | 472.1 |
Fraction sp3: | 0.14 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 6 |
TPSA: | 131.25 |
cLogP: | 2.54 |
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
0.600
EDJ-MED-8698005e-1
0.575
EDJ-MED-f073a5ff-4
0.575
DAV-CRI-14a23e73-1
0.566
EDJ-MED-f073a5ff-1
0.548
JON-UIO-82a15e73-5
0.468
JON-UIO-82a15e73-3
0.424
DAV-CRI-14a23e73-2
0.396
DAV-CRI-14a23e73-4
0.392
JON-UIO-d28d79fe-5
0.383
JON-UIO-82a15e73-2
0.356
JON-UIO-d28d79fe-7
0.333
JON-UIO-82a15e73-7
0.330
JON-UIO-82a15e73-4
0.312
MAR-TRE-fd17a9b8-95
0.308
JON-UIO-82a15e73-6
0.305
IAN-BAS-36ca50f1-1
0.304
JON-UIO-d28d79fe-6
0.301
RIT-RIT-fdc869b4-1
0.299
MAR-TRE-fd17a9b8-31
0.299
MAR-TRE-d0525fbf-96
0.299
JON-UIO-82a15e73-9
0.297
AAR-UNI-c25c2f1e-54
0.294
WIL-UNI-1faa9b10-49
0.292
MAR-SOS-c7881798-6
0.283
MAR-SOS-82e3a7c7-6
0.283
JON-UIO-82a15e73-10
0.283
JUL-TUD-06b2044f-155
0.279
JON-UIO-82a15e73-1
0.277
LON-WEI-4d77710c-49
0.276
LON-WEI-5e7d1b3e-49
0.276
TRI-UNI-97428359-2
0.275
DAN-MCD-52f1549c-1
0.270
DAN-MCD-8aee1169-1
0.270
WAR-XCH-b72a1bbc-2
0.268
ANT-DIA-045cfdc4-4
0.267
JON-UIO-d28d79fe-4
0.266
VIJ-CYC-1a381570-6
0.265
MAR-SOS-c7881798-5
0.264
MAR-SOS-82e3a7c7-8
0.264
CHR-SOS-7098f804-15
0.264
AAR-UNI-c25c2f1e-98
0.262
TRI-UNI-97428359-1
0.262
WIL-UNI-1faa9b10-24
0.260
JON-UIO-82a15e73-8
0.258
DAV-CRI-14a23e73-5
0.255
DAV-CRI-3edb475e-2
0.253
WAR-XCH-b72a1bbc-3
0.250
DAV-CRI-f9b12666-1
0.248
MAK-UNK-af83ef51-17
0.248
MAR-TRE-6a44bbf2-73
0.247
SAD-SAT-65574d3f-2
0.247
TAM-UNI-c140e31a-9
0.246
TRI-UNI-97428359-3
0.246
MAR-SOS-c7881798-8
0.244
MAR-SOS-82e3a7c7-7
0.244
BAR-COM-0f94fc3d-56
0.243
DAV-CRI-14a23e73-6
0.243
DAV-CRI-f9b12666-2
0.243
JON-UIO-82a15e73-12
0.243
ALP-UNI-fe744232-5
0.242
MAR-TRE-d0525fbf-49
0.242
MAT-POS-b5746674-68
0.242
MAR-TRE-3159af1a-20
0.241
AAR-POS-0daf6b7e-45
0.241
MAR-TRE-d0525fbf-74
0.241
WAR-XCH-b72a1bbc-35
0.241
MAR-TRE-74c6519b-4
0.240
IND-SYN-5e5c1c3e-2
0.239
IND-SYN-a2b2ab0e-1
0.239
DAV-CRI-3edb475e-6
0.237
IND-SYN-5e5c1c3e-1
0.236
IND-SYN-a2b2ab0e-2
0.236
IND-SYN-830dcead-1
0.236
WAR-XCH-b72a1bbc-41
0.236
MAR-TRE-e86a56b5-33
0.236
BEN-DND-93268d01-4
0.235
MAR-TRE-f5c2d31c-72
0.235
MAR-TRE-d0525fbf-62
0.235
MAR-TRE-fd17a9b8-70
0.235
JON-UIO-066ce08b-3
0.234
KAD-UNI-877d7bed-2
0.234
MAR-TRE-ebcc4ad6-47
0.232
DRR-IMP-38dce17f-5
0.232
WAR-XCH-b6889685-23
0.232
KOV-VNK-5e1a909f-18
0.231
MAR-TRE-74c6519b-34
0.230
MAR-TRE-04c86cea-3
0.230
MAR-TRE-9d18ae8c-51
0.229
MAR-TRE-92684b97-16
0.229
WAR-XCH-b6889685-47
0.229
WAR-XCH-b72a1bbc-4
0.228
CHR-SOS-7098f804-19
0.228
STU-CHA-91df9a40-1
0.228
MAR-TRE-3e4e6814-40
0.228
WIL-UNI-de614146-3
0.227
AAR-POS-0daf6b7e-10
0.226
JOK-SYG-ac99ed27-1
0.225
AAR-UNI-c25c2f1e-17
0.225
JON-UIO-d28d79fe-8
0.223