Molecular Properties | |
SMILES: | CCNC(=O)S(=O)(=O)CCOC1=CCC=CC1=O |
MW: | 273.31 |
Fraction sp3: | 0.45 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 89.54 |
cLogP: | 0.5602 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
thioester
Activated double bonds (2)
Thiocarboxylic acids and their derivatives
Filter44_michael_acceptor2
Filter81_Thiocarbamate
acyclic C=C-O
Ketone
Long aliphatic chain
vinyl michael acceptor1
reactive_carbonyls
AAR-POS-d2a4d1df-1
WIL-LEE-364b6ea8-33
0.268
MAK-UNK-5e88aa6a-1
0.257
WIL-LEE-364b6ea8-9
0.213
MAK-UNK-acefcb18-16
0.213
WIL-LEE-364b6ea8-34
0.212
WIL-LEE-364b6ea8-31
0.209
MAR-TRE-fd17a9b8-50
0.209
SAD-SAT-3a925b8b-10
0.208
SAD-SAT-3a925b8b-9
0.203
WIL-LEE-364b6ea8-15
0.202
BEN-DND-6de5dfa0-15
0.200
MAR-TRE-3e4e6814-82
0.200
GER-UNI-9e096ee1-1
0.198
MAR-TRE-3159af1a-93
0.194
JAG-UCB-ef2c0e8e-6
0.193
MAT-POS-590ac91e-10
0.190
MAR-TRE-c317dd82-6
0.189
MAK-UNK-7c9d1431-22
0.188
TRY-UNI-2eddb1ff-7
0.188
WIL-MOD-03b86a88-1
0.188
MAR-TRE-fd17a9b8-22
0.188
NAU-LAT-0543f7f2-6
0.188
EDG-MED-0da5ad92-7
0.188
NAU-LAT-0543f7f2-2
0.186
EDJ-MED-3c65e9ce-4
0.186
MAR-TRE-f6f5f473-87
0.186
MAK-UNK-1cb0e944-12
0.185
BEN-DND-b89db3f2-4
0.185
MAR-TRE-67513f76-8
0.184
MAT-POS-590ac91e-6
0.183
MAR-TRE-fd17a9b8-64
0.183
BEN-DND-09b88bf4-3
0.182
BEN-DND-6de5dfa0-3
0.182
NAU-LAT-3f5f3993-5
0.182
AHN-SAT-de2502ba-9
0.182
NAU-LAT-0543f7f2-5
0.182
WIL-LEE-364b6ea8-8
0.181
MAT-POS-590ac91e-7
0.181
PET-UNK-f92d7c0c-5
0.181
PET-UNK-f92d7c0c-4
0.181
SAD-SAT-65574d3f-4
0.181
MAR-TRE-6a44bbf2-48
0.181
CHO-MSK-6e55470f-4
0.180
ALF-EVA-0b412456-4
0.180
ALP-POS-d7944b10-15
0.180
MAR-TRE-fd17a9b8-2
0.180
GAB-REV-70cc3ca5-8
0.180
MAR-TRE-6a44bbf2-45
0.180
BEN-DND-09b88bf4-4
0.180
NIR-THE-b7e8e081-1
0.180
BEN-DND-6de5dfa0-4
0.180
MAK-UNK-7c9d1431-30
0.180
MAT-POS-b5746674-60
0.180
ANT-DIA-045cfdc4-2
0.180
MAR-TRE-6c5ef77a-57
0.179
ALE-UNK-fca05062-5
0.179
MAK-UNK-372b0df5-1
0.179
MAR-TRE-3159af1a-43
0.179
PET-SGC-d5b502b1-1
0.179
WIL-MOD-03b86a88-5
0.179
WIL-WAB-6ef46ddb-1
0.179
EDG-MED-0da5ad92-4
0.179
TRY-UNI-714a760b-10
0.179
ALE-UNK-fca05062-3
0.179
ALE-HEI-f28a35b5-6
0.179
MAK-UNK-acefcb18-17
0.179
MAT-POS-590ac91e-22
0.179
JAN-GHE-4287bd1a-1
0.179
NAU-LAT-0543f7f2-1
0.178
MAR-TRE-3159af1a-5
0.178
RAL-THA-901e9a10-6
0.178
BEN-DND-09b88bf4-6
0.178
BEN-DND-6de5dfa0-7
0.178
ALP-POS-d7944b10-7
0.178
MAT-POS-b5746674-55
0.177
JOH-IMS-cc7b4c67-2
0.177
CHO-MSK-6e55470f-1
0.177
MAT-POS-500ca5bf-1
0.177
MAT-POS-590ac91e-24
0.176
PET-SGC-cb62ec31-1
0.176
BEN-DND-93268d01-10
0.176
RAL-MED-2de63afb-11
0.176
BEN-DND-6de5dfa0-14
0.176
MAR-TRE-3724962b-19
0.175
JUA-UNI-b93289a4-1
0.175
MAR-TRE-3159af1a-14
0.175
MAR-TRE-3159af1a-73
0.175
MAR-TRE-74c6519b-73
0.175
MAR-TRE-fd17a9b8-8
0.175
MAR-TRE-fd17a9b8-90
0.175
MAT-POS-590ac91e-11
0.175
THO-SYG-98fc3427-3
0.175
JUL-TUD-06b2044f-5
0.175
MAT-POS-54c4bf04-2
0.175
ASH-UNK-40b46b30-2
0.174
PET-UNK-f92d7c0c-1
0.174
PET-UNK-f92d7c0c-6
0.174
MAT-POS-590ac91e-8
0.174
JAN-GHE-74b8b0cb-1
0.174
MAR-TRE-6a44bbf2-42
0.174