Molecular Properties | |
SMILES: | O=C(SCF)C1CCN(C(=O)C2CC2)CC1 |
MW: | 245.319 |
Fraction sp3: | 0.82 |
HBA: | 3 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 37.38 |
cLogP: | 1.8218 |
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-995df016-4
0.850
GIA-UNK-995df016-13
0.810
GIA-UNK-995df016-5
0.773
GIA-UNK-995df016-6
0.643
GIA-UNK-995df016-7
0.622
GIA-UNK-995df016-8
0.574
GIA-UNK-995df016-1
0.574
GIA-UNK-995df016-9
0.540
GIA-UNK-995df016-2
0.540
GIA-UNK-995df016-11
0.500
GIA-UNK-995df016-10
0.491
GIA-UNK-995df016-16
0.482
GIA-UNK-995df016-17
0.474
GIA-UNK-995df016-12
0.466
GIA-UNK-995df016-14
0.458
GIA-UNK-995df016-15
0.450
GIA-UNK-5ec6c2b8-2
0.373
SAD-SAT-5b1897b2-9
0.367
MAR-TRE-6a44bbf2-79
0.340
MAK-UNK-750cfbcc-3
0.340
JAR-IMP-ed466bb3-20
0.333
AAR-POS-0daf6b7e-9
0.327
VIR-GIT-7b3d3065-2
0.327
MAK-UNK-750cfbcc-5
0.327
AAR-POS-fca48359-5
0.312
BRU-LEF-cf996d6c-1
0.293
MAK-UNK-704ed37c-1
0.288
MAK-UNK-704ed37c-3
0.283
VIK-SYN-bf9c9ac8-3
0.273
GIA-UNK-30c7cb75-1
0.270
MAK-UNK-704ed37c-4
0.262
GIA-UNK-30c7cb75-2
0.262
GIA-UNK-30c7cb75-3
0.262
SAD-SAT-9a6c5cf3-10
0.260
VIK-SYN-9a3d118a-3
0.259
MAK-UNK-704ed37c-7
0.258
MAR-TRE-6a44bbf2-66
0.250
AAR-POS-fca48359-4
0.250
MAK-UNK-704ed37c-8
0.250
MAK-UNK-750cfbcc-4
0.250
SAD-SAT-f2e2579e-3
0.250
GIA-UNK-eaadd1d4-3
0.246
YOI-UNK-15f562e8-2
0.246
MAK-UNK-750cfbcc-1
0.245
SAD-SAT-f2e2579e-8
0.244
MAK-UNK-704ed37c-5
0.242
MAR-TRE-6c5ef77a-34
0.241
MAK-UNK-704ed37c-2
0.238
JON-CHE-41f76505-1
0.237
SAD-SAT-f2e2579e-5
0.237
SAD-SAT-b55127ae-7
0.237
JAG-SYN-9c2cd0bd-7
0.235
JON-CHE-41f76505-2
0.235
SAD-SAT-f2e2579e-6
0.235
SAD-SAT-9a6c5cf3-2
0.235
MAK-UNK-704ed37c-6
0.234
VIK-SYN-bf9c9ac8-4
0.233
SAD-SAT-f2e2579e-4
0.232
ALE-SYG-bac15da4-1
0.231
SAD-SAT-9a6c5cf3-5
0.231
MAK-UNK-704ed37c-9
0.231
AAR-POS-0daf6b7e-19
0.230
VIR-GIT-7b3d3065-3
0.230
SAD-SAT-f2e2579e-1
0.228
MAK-UNK-750cfbcc-2
0.228
SAD-SAT-f2e2579e-10
0.228
SAD-SAT-f2e2579e-9
0.226
LON-WEI-120e5cf5-5
0.221
GIA-UNK-eaadd1d4-1
0.221
SAD-SAT-2ceae68f-4
0.220
VIK-SYN-9a3d118a-5
0.219
AAR-POS-0daf6b7e-32
0.219
MAR-TRE-dab8f6ea-45
0.218
SAD-SAT-9a6c5cf3-4
0.217
BEN-DND-76ad4ac9-4
0.217
SAD-SAT-9a6c5cf3-7
0.217
SAD-SAT-9a6c5cf3-9
0.217
MAT-POS-b5746674-16
0.216
SAD-SAT-f2e2579e-7
0.216
MAR-TRE-a3327163-19
0.215
SAD-SAT-b55127ae-3
0.215
SAD-SAT-9a6c5cf3-6
0.212
SAD-SAT-d8079f6f-4
0.212
MAR-TRE-dab8f6ea-40
0.211
MAK-UNK-704ed37c-16
0.211
MAK-UNK-212f693e-19
0.209
SAD-SAT-f2e2579e-2
0.209
MAR-TRE-dab8f6ea-27
0.207
DRA-CSI-7ec17797-17
0.206
MAR-TRE-6a44bbf2-86
0.206
LON-WEI-120e5cf5-15
0.206
SAD-SAT-b55127ae-9
0.205
LON-WEI-120e5cf5-20
0.203
DRA-CSI-47e38074-11
0.203
MAK-UNK-6c8f5f75-1
0.200
GIA-UNK-5ec6c2b8-5
0.200
DRA-CSI-47e38074-2
0.200
YOI-UNK-15f562e8-5
0.200
MAK-UNK-212f693e-15
0.200
JAG-SYN-9c2cd0bd-8
0.200