Molecular Properties | |
SMILES: | O=C(SCF)C1CCN(C(=O)C2CCCC2)CC1 |
MW: | 273.373 |
Fraction sp3: | 0.85 |
HBA: | 3 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 37.38 |
cLogP: | 2.602 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
alpha_halo_heteroatom
thioester
thioester
Thiocarboxylic acids and their derivatives
Filter29_thioester
thioester
reactive_carbonyls
AAR-POS-0daf6b7e-2
GIA-UNK-995df016-5
0.907
GIA-UNK-995df016-4
0.902
GIA-UNK-995df016-3
0.810
GIA-UNK-995df016-6
0.587
GIA-UNK-995df016-7
0.540
GIA-UNK-995df016-8
0.529
GIA-UNK-995df016-1
0.529
GIA-UNK-995df016-2
0.528
GIA-UNK-995df016-9
0.500
GIA-UNK-5ec6c2b8-2
0.480
GIA-UNK-995df016-11
0.467
GIA-UNK-995df016-17
0.467
GIA-UNK-995df016-10
0.458
GIA-UNK-995df016-16
0.450
GIA-UNK-995df016-15
0.444
GIA-UNK-995df016-12
0.435
GIA-UNK-995df016-14
0.429
MAR-TRE-6a44bbf2-79
0.339
MAK-UNK-750cfbcc-3
0.339
JAR-IMP-ed466bb3-20
0.333
MAK-UNK-750cfbcc-5
0.328
AAR-POS-0daf6b7e-9
0.328
VIR-GIT-7b3d3065-2
0.328
BRU-LEF-cf996d6c-1
0.295
AAR-POS-fca48359-5
0.294
SAD-SAT-5b1897b2-9
0.291
GIA-UNK-30c7cb75-1
0.273
MAK-UNK-704ed37c-1
0.270
MAK-UNK-704ed37c-3
0.266
VIK-SYN-9a3d118a-3
0.262
DRA-CSI-7ec17797-17
0.257
VIK-SYN-bf9c9ac8-3
0.254
MAR-TRE-6a44bbf2-66
0.254
MAK-UNK-750cfbcc-4
0.254
SAD-SAT-f2e2579e-8
0.247
SAD-SAT-9a6c5cf3-10
0.247
GIA-UNK-30c7cb75-2
0.246
GIA-UNK-30c7cb75-3
0.246
MAK-UNK-704ed37c-4
0.246
MAK-UNK-704ed37c-2
0.242
MAK-UNK-704ed37c-7
0.242
JON-CHE-41f76505-1
0.241
AAR-POS-fca48359-4
0.238
JON-CHE-41f76505-2
0.238
SAD-SAT-9a6c5cf3-2
0.238
MAK-UNK-704ed37c-8
0.235
SAD-SAT-9a6c5cf3-9
0.235
ALE-SYG-bac15da4-1
0.235
GIA-UNK-eaadd1d4-3
0.233
YOI-UNK-15f562e8-2
0.232
SAD-SAT-f2e2579e-1
0.232
SAD-SAT-f2e2579e-9
0.230
GIA-UNK-d2defdc3-8
0.230
MAK-UNK-750cfbcc-1
0.228
MAK-UNK-704ed37c-5
0.227
MAR-TRE-6c5ef77a-34
0.226
SAD-SAT-b55127ae-7
0.225
SAD-SAT-f2e2579e-5
0.225
VIK-SYN-9a3d118a-5
0.224
SAD-SAT-f2e2579e-6
0.224
BEN-DND-76ad4ac9-4
0.222
SAD-SAT-f2e2579e-3
0.222
JAG-SYN-9c2cd0bd-7
0.222
SAD-SAT-f2e2579e-4
0.221
MAK-UNK-704ed37c-6
0.221
MAK-UNK-f983951f-27
0.220
SAD-SAT-f2e2579e-7
0.220
SAD-SAT-9a6c5cf3-5
0.220
VIK-SYN-bf9c9ac8-4
0.219
MAK-UNK-704ed37c-9
0.217
SAD-SAT-f2e2579e-10
0.217
SAD-SAT-9a6c5cf3-6
0.216
AAR-POS-0daf6b7e-19
0.215
VIR-GIT-7b3d3065-3
0.215
MAR-TRE-fd17a9b8-11
0.213
MAK-UNK-750cfbcc-2
0.213
SAD-SAT-f2e2579e-2
0.213
GIA-UNK-30c7cb75-6
0.211
SAD-SAT-2ceae68f-4
0.209
LON-WEI-120e5cf5-5
0.208
GIA-UNK-eaadd1d4-1
0.208
SAD-SAT-9a6c5cf3-4
0.208
MAT-POS-b5746674-16
0.208
MAR-TRE-dab8f6ea-45
0.207
SAD-SAT-9a6c5cf3-7
0.207
SAD-SAT-65574d3f-6
0.206
AAR-POS-0daf6b7e-32
0.206
SAD-SAT-b55127ae-3
0.205
MAR-TRE-a3327163-19
0.203
GIA-UNK-30c7cb75-4
0.203
BEN-DND-031a96cc-2
0.200
MAR-TRE-dab8f6ea-13
0.200
MAR-TRE-dab8f6ea-40
0.200
MAR-TRE-dab8f6ea-47
0.200
MAT-POS-b5746674-14
0.198
MAR-TRE-dab8f6ea-27
0.198
MAK-UNK-704ed37c-16
0.197
SAD-SAT-d8079f6f-4
0.196
SAD-SAT-b55127ae-9
0.195
GIA-UNK-30c7cb75-5
0.195