Molecular Properties | |
SMILES: | COC(=O)C1C(=O)C[C@H](Cc2ccc3ccc(S(N)(=O)=O)cc3c2)O[C@H]1c1cccnc1 |
MW: | 454.504 |
Fraction sp3: | 0.26 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 125.65 |
cLogP: | 2.3132 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
beta-keto/anhydride
Ketones
Ketone
Ester
NIM-UNI-b87c0f72-3
1.000
NIM-UNI-b87c0f72-1
0.606
NIM-UNI-b87c0f72-2
0.606
NIR-THE-0d6461ce-4
0.388
SAD-SAT-f25ee457-8
0.380
MAK-UNK-ec98eaf6-35
0.358
PET-SGC-85e821e4-1
0.354
JAN-GHE-1d98ec1c-1
0.333
MIH-UNI-6b9ca91a-9
0.321
NIR-THE-0d6461ce-5
0.312
MAK-UNK-ec98eaf6-36
0.310
SAD-SAT-f25ee457-7
0.306
KEI-UNI-85a52787-2
0.302
SIM-DEM-5935bd74-4
0.297
KEI-UNI-85a52787-3
0.297
SIM-DEM-5935bd74-2
0.290
CHA-MCP-85291e1d-2
0.286
KEI-UNI-85a52787-1
0.285
CHR-SOS-70e4c98a-7
0.283
CHR-SOS-70e4c98a-9
0.278
CHA-MCP-85291e1d-4
0.278
MAR-TRE-2fd8122f-59
0.276
MAK-UNK-10799360-14
0.275
CHR-SOS-e960e883-3
0.274
CHR-SOS-70e4c98a-4
0.274
MAR-TRE-2fd8122f-5
0.274
NIM-UNI-363644a0-1
0.271
TAM-UNI-c140e31a-14
0.271
CHR-SOS-70e4c98a-11
0.270
CHR-SOS-e960e883-2
0.270
CHR-SOS-70e4c98a-12
0.269
SAD-SAT-135344c3-10
0.268
MAR-TRE-fd17a9b8-62
0.265
BEN-DND-031a96cc-3
0.265
CHR-SOS-e960e883-1
0.265
SEL-UNI-cd366922-7
0.264
KEI-TRE-d5e2018a-73
0.263
TAM-UNI-c140e31a-12
0.263
MAR-TRE-a9136c7b-86
0.261
TAM-UNI-c140e31a-6
0.261
RAL-MED-2de63afb-1
0.259
MAR-TRE-2fd8122f-74
0.258
ADA-UNI-f8e79267-3
0.257
MAR-TRE-a9136c7b-47
0.257
CHR-SOS-70e4c98a-2
0.256
TAM-UNI-c140e31a-13
0.256
MIH-UNI-3396182e-9
0.256
MIH-UNI-e573136b-12
0.256
NIR-THE-c331be7a-5
0.256
TAM-UNI-d1c3dd9f-3
0.256
MAR-TRE-2fd8122f-78
0.255
ADA-UNI-f8e79267-9
0.254
MAK-UNK-de9577cf-5
0.254
MAK-UNK-de9577cf-6
0.254
EDJ-MED-e58735b6-3
0.252
TAM-UNI-c140e31a-7
0.252
MAK-UNK-de9577cf-9
0.250
MAR-TRE-fd17a9b8-90
0.250
MAR-TRE-fd17a9b8-92
0.250
MAK-UNK-de9577cf-22
0.250
MAR-TRE-dab8f6ea-9
0.248
MAR-TRE-2fd8122f-56
0.248
CHA-MCP-85291e1d-5
0.248
MIH-UNI-3396182e-8
0.246
MAT-POS-90fd5f68-29
0.246
MAT-POS-90fd5f68-11
0.246
ANT-OPE-6e66bf84-2
0.246
MAK-UNK-de9577cf-7
0.244
SIM-SYN-a98e6a07-3
0.244
MAR-TRE-2fd8122f-55
0.244
MAR-TRE-2fd8122f-64
0.244
TAM-UNI-d1c3dd9f-6
0.243
NAU-LAT-445f63e5-7
0.243
MAR-TRE-2fd8122f-37
0.243
GER-FIO-88d97d8c-2
0.243
MAK-UNK-de9577cf-8
0.243
MAR-TRE-2fd8122f-35
0.242
CHR-SOS-e960e883-6
0.242
CHR-SOS-1f323c23-11
0.242
MAR-TRE-2fd8122f-50
0.241
MAR-TRE-2fd8122f-98
0.241
MAK-UNK-de9577cf-4
0.241
MAK-UNK-de9577cf-15
0.241
ALF-EVA-82cf4849-8
0.241
KEI-TRE-d5e2018a-2
0.240
AMI-CSI-2ea5bed6-10
0.239
MAK-UNK-9a6be56d-32
0.238
CHR-SOS-1f323c23-8
0.238
CHR-SOS-e960e883-5
0.238
CHR-SOS-7098f804-22
0.238
MAR-TRE-2fd8122f-27
0.238
WIL-UNI-5578df48-27
0.237
MAR-TRE-74c6519b-51
0.237
MAK-UNK-f0bfc2e0-2
0.237
PET-SGC-59809fea-1
0.236
CHR-SOS-363cfb78-5
0.236
CHR-SOS-1f323c23-5
0.236
TAM-UNI-c140e31a-1
0.236
MAK-UNK-de9577cf-10
0.235
MAK-UNK-de9577cf-14
0.235