Molecular Properties | |
SMILES: | O=C(SCF)C1CCN(C(=O)c2ccco2)CC1 |
MW: | 271.313 |
Fraction sp3: | 0.5 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 50.52 |
cLogP: | 2.3186 |
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-995df016-10
0.567
GIA-UNK-995df016-17
0.548
GIA-UNK-995df016-12
0.540
GIA-UNK-995df016-16
0.532
GIA-UNK-995df016-14
0.531
GIA-UNK-995df016-15
0.523
GIA-UNK-995df016-3
0.500
GIA-UNK-995df016-6
0.500
GIA-UNK-995df016-1
0.483
GIA-UNK-995df016-4
0.483
GIA-UNK-995df016-13
0.467
GIA-UNK-995df016-7
0.466
GIA-UNK-995df016-2
0.459
GIA-UNK-995df016-9
0.459
GIA-UNK-995df016-8
0.458
GIA-UNK-995df016-5
0.452
AAR-POS-d2a4d1df-29
0.443
MAR-TRE-6a44bbf2-61
0.443
MAK-UNK-987948f6-9
0.351
MAK-UNK-987948f6-8
0.329
MAK-UNK-3f402c2b-7
0.324
LON-WEI-5e7d1b3e-45
0.310
MAT-POS-b5746674-36
0.310
LON-WEI-4d77710c-45
0.310
TAT-ENA-80bfd3e5-41
0.301
MAR-LAB-ff9967db-11
0.289
GIA-UNK-5ec6c2b8-1
0.284
MAR-TRE-4b834d9a-51
0.283
AAR-POS-fca48359-5
0.280
AAR-POS-fca48359-4
0.273
DRA-CSI-47e38074-2
0.273
CLI-UNI-032f7715-3
0.271
LON-WEI-9739a092-6
0.269
DRA-CSI-47e38074-14
0.269
GIA-UNK-5ec6c2b8-5
0.268
DRA-CSI-47e38074-11
0.263
MAR-TRE-fd17a9b8-6
0.261
MAR-TRE-2fd8122f-86
0.260
RAF-UNK-9885c2f5-1
0.260
DRA-CSI-47e38074-10
0.256
LUI-IND-a1be81af-3
0.255
MAR-TRE-fd17a9b8-37
0.254
DRA-CSI-47e38074-13
0.250
LON-WEI-120e5cf5-5
0.250
BEN-DND-76ad4ac9-4
0.247
MAK-UNK-10dfa458-10
0.247
DRA-CSI-47e38074-12
0.247
DRA-CSI-47e38074-3
0.247
GIA-UNK-5ec6c2b8-3
0.243
AHN-SAT-02ef6d10-10
0.237
DRA-CSI-47e38074-6
0.235
GIA-UNK-eaadd1d4-1
0.234
AAR-POS-0daf6b7e-32
0.233
DRA-CSI-47e38074-5
0.232
DRA-CSI-47e38074-4
0.231
MAR-TRE-67513f76-53
0.231
JAG-SYN-9c2cd0bd-7
0.231
MAK-UNK-7c9d1431-28
0.230
JON-UIO-066ce08b-5
0.230
NJA-MAN-00c90aa2-5
0.228
MAK-UNK-af83ef51-6
0.228
BEN-DND-76ad4ac9-7
0.228
MAR-TRE-6a44bbf2-15
0.228
AAR-POS-0daf6b7e-6
0.228
BEN-DND-031a96cc-1
0.226
GIA-UNK-eaadd1d4-3
0.225
SAD-SAT-9a6c5cf3-10
0.225
VIK-SYN-bf9c9ac8-3
0.224
DRA-CSI-47e38074-16
0.224
MAK-UNK-3d7e3904-3
0.224
MAR-TRE-6a44bbf2-9
0.222
PAU-WEI-c6d65c11-1
0.222
YOI-UNK-12211982-6
0.221
YOI-UNK-a533afbc-6
0.221
DRR-IMP-38dce17f-2
0.221
BEN-DND-76ad4ac9-6
0.221
LON-WEI-120e5cf5-15
0.221
MAR-TRE-6a44bbf2-86
0.221
JAG-SYN-9c2cd0bd-3
0.221
GIA-UNK-30c7cb75-2
0.221
JON-UNI-bb9dc649-15
0.220
MAR-TRE-fd17a9b8-65
0.220
VIT-UNK-cff011c0-1
0.219
SAD-SAT-b55127ae-7
0.218
DRA-CSI-47e38074-7
0.218
MAK-UNK-a7992eb3-2
0.217
BEN-DND-76ad4ac9-3
0.217
JON-UNI-bb9dc649-2
0.217
MAK-UNK-212f693e-15
0.216
MAR-TRE-dab8f6ea-45
0.216
JAG-SYN-9c2cd0bd-8
0.215
YOI-UNK-a533afbc-4
0.215
YOI-UNK-12211982-4
0.215
MAR-TRE-fd17a9b8-3
0.215
MAT-POS-b5746674-16
0.215
JON-UNI-bb9dc649-7
0.214
MAR-LAB-ca4662a6-6
0.214
NIM-UNI-43fe0159-12
0.214
VIK-SYN-9a3d118a-3
0.214
MAK-UNK-6ca90168-11
0.213