Molecular Properties | |
SMILES: | O=C(SCF)C1CCN(C(=O)c2ccccc2)CC1 |
MW: | 281.352 |
Fraction sp3: | 0.43 |
HBA: | 3 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 37.38 |
cLogP: | 2.7256 |
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-995df016-16
0.691
GIA-UNK-995df016-15
0.644
GIA-UNK-5ec6c2b8-1
0.585
GIA-UNK-995df016-14
0.574
GIA-UNK-995df016-11
0.567
GIA-UNK-995df016-17
0.567
GIA-UNK-995df016-12
0.557
GIA-UNK-995df016-6
0.519
GIA-UNK-995df016-3
0.491
GIA-UNK-995df016-7
0.482
GIA-UNK-995df016-9
0.475
GIA-UNK-995df016-1
0.474
GIA-UNK-995df016-8
0.474
GIA-UNK-995df016-4
0.474
GIA-UNK-995df016-13
0.458
GIA-UNK-995df016-2
0.450
GIA-UNK-995df016-5
0.443
GIA-UNK-595fac82-2
0.438
MAK-UNK-987948f6-2
0.424
GIA-UNK-eaadd1d4-1
0.409
ZAC-WAB-0847d168-1
0.388
DRA-CSI-47e38074-14
0.386
DRA-CSI-13f611db-1
0.383
DRA-CSI-3ab97369-13
0.383
DRA-CSI-47e38074-13
0.361
AAR-POS-fca48359-4
0.358
DRA-CSI-7ec17797-3
0.356
DRA-CSI-7ec17797-1
0.355
DRA-CSI-47e38074-10
0.333
BEN-DND-6de5dfa0-2
0.321
BEN-DND-09b88bf4-1
0.321
AAR-POS-0daf6b7e-5
0.319
BEN-DND-7e92b6ca-6
0.312
LON-WEI-120e5cf5-5
0.310
DRA-CSI-7ec17797-7
0.308
TAT-ENA-80bfd3e5-11
0.305
DRA-CSI-47e38074-2
0.302
DRA-CSI-7ec17797-6
0.301
CLI-UNI-032f7715-3
0.299
LON-WEI-ff7b210a-9
0.298
GIA-UNK-d2defdc3-6
0.297
AAR-POS-0daf6b7e-32
0.294
GIA-UNK-5ec6c2b8-5
0.294
CAR-INS-33b3c115-3
0.294
AAR-POS-fca48359-5
0.288
BEN-DND-76ad4ac9-4
0.288
DRA-CSI-47e38074-11
0.286
GIA-UNK-d2defdc3-7
0.282
GIA-UNK-d2defdc3-9
0.278
LON-WEI-120e5cf5-15
0.278
MAR-TRE-6a44bbf2-86
0.278
CAR-INS-33b3c115-4
0.278
GIA-UNK-595fac82-3
0.274
GIA-UNK-5ec6c2b8-4
0.273
YOI-UNK-a533afbc-6
0.272
YOI-UNK-12211982-6
0.272
MAK-UNK-6ca90168-11
0.271
DRA-CSI-47e38074-3
0.271
DRA-CSI-47e38074-12
0.271
JAG-SYN-9c2cd0bd-8
0.270
BRU-UNI-418e22dc-6
0.269
GIA-UNK-5ec6c2b8-3
0.269
MAR-TRE-fd17a9b8-6
0.267
SAD-SAT-89668ff1-2
0.265
AHN-SAT-de2502ba-8
0.265
AAR-POS-d2a4d1df-25
0.265
DRR-IMP-db50bf6e-1
0.265
JAG-SYN-9c2cd0bd-4
0.264
JAG-SYN-9c2cd0bd-9
0.264
JAG-SYN-9c2cd0bd-3
0.260
DRA-CSI-7ec17797-2
0.260
DRA-CSI-47e38074-5
0.258
DRA-CSI-7ec17797-12
0.257
JON-UNI-bb9dc649-15
0.256
DRA-CSI-47e38074-6
0.256
GIA-UNK-d2defdc3-5
0.256
SIM-SYN-7db9eb24-1
0.256
DRA-CSI-47e38074-4
0.253
JAG-SYN-9c2cd0bd-7
0.253
RED-RED-10c9212c-1
0.253
DRA-CSI-7ec17797-10
0.253
GIA-UNK-d2defdc3-4
0.250
STE-KUL-2e0d2e88-1
0.250
MAR-TRE-6a44bbf2-15
0.250
DRR-IMP-db50bf6e-3
0.250
GIA-UNK-d2defdc3-2
0.250
AAR-POS-0daf6b7e-6
0.250
LUI-IND-a1be81af-3
0.248
SIM-SYN-7db9eb24-2
0.247
LON-WEI-120e5cf5-19
0.247
GIA-UNK-eaadd1d4-3
0.247
JAG-SYN-9c2cd0bd-14
0.247
DRA-CSI-47e38074-16
0.247
DRA-CSI-7ec17797-14
0.245
DRA-CSI-7ec17797-13
0.245
LON-WEI-b2874fec-9
0.244
SAD-SAT-9a6c5cf3-10
0.244
DAR-DIA-eace69ff-20
0.244
MAR-TRE-6a44bbf2-9
0.244
DRA-CSI-7ec17797-15
0.243