Molecular Properties | |
SMILES: | O=C(S)C1CCN(C(=O)Cc2ccccc2)CC1 |
MW: | 263.362 |
Fraction sp3: | 0.43 |
HBA: | 2 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 37.38 |
cLogP: | 1.9241 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
thioester
Thiocarboxylic acids and their derivatives
Thiols
Filter74_thiol
thiols
thiol
reactive_carbonyls
thioles_(not_aromatic)
GIA-UNK-5ec6c2b8-3
0.500
GIA-UNK-5ec6c2b8-1
0.481
GIA-UNK-5ec6c2b8-4
0.429
MAR-TRE-6a44bbf2-86
0.375
LON-WEI-120e5cf5-15
0.375
DRA-CSI-47e38074-2
0.368
JAG-SYN-9c2cd0bd-8
0.364
DRA-CSI-47e38074-12
0.349
LON-WEI-120e5cf5-5
0.348
AAR-POS-fca48359-5
0.343
MAK-UNK-7c9d1431-24
0.333
GIA-UNK-5ec6c2b8-2
0.333
DRR-IMP-38dce17f-3
0.333
SAD-SAT-29425be4-29
0.333
MAR-TRE-6a44bbf2-9
0.329
DRA-CSI-47e38074-3
0.328
DRA-CSI-47e38074-4
0.324
MAR-TRE-74c6519b-24
0.321
YOI-UNK-12211982-6
0.320
YOI-UNK-a533afbc-6
0.320
JAG-SYN-9c2cd0bd-4
0.318
DRA-CSI-47e38074-5
0.317
AAR-POS-0daf6b7e-32
0.312
MAK-UNK-6ca90168-11
0.308
DRA-CSI-47e38074-13
0.306
MAK-UNK-af83ef51-2
0.304
SAD-SAT-29425be4-23
0.304
AAR-POS-0daf6b7e-6
0.300
JAR-IMP-ed466bb3-20
0.300
MAR-TRE-6a44bbf2-15
0.300
PAU-WEI-c6d65c11-1
0.300
YOI-UNK-15f562e8-1
0.299
SAD-SAT-b55127ae-7
0.299
DUN-NEW-f8ce3686-25
0.299
MAK-UNK-7c9d1431-23
0.299
AAR-POS-0daf6b7e-5
0.299
MAR-TRE-6a44bbf2-28
0.299
MAR-TRE-fd17a9b8-6
0.296
DRA-CSI-47e38074-10
0.296
MED-COV-4280ac29-17
0.295
LON-WEI-120e5cf5-12
0.295
RED-RED-10c9212c-19
0.294
JAG-SYN-9c2cd0bd-3
0.294
MAK-UNK-15efde89-1
0.294
GIA-UNK-995df016-10
0.294
GIA-UNK-595fac82-5
0.294
AAR-POS-fca48359-4
0.293
MAK-UNK-6ca90168-10
0.292
DRA-CSI-47e38074-14
0.292
LON-WEI-120e5cf5-16
0.292
VIK-SYN-bf9c9ac8-4
0.290
MAR-TRE-0fda4e82-52
0.290
GIA-UNK-3f36037a-6
0.290
MAR-TRE-fd17a9b8-65
0.288
LON-WEI-120e5cf5-14
0.287
DRA-CSI-47e38074-6
0.286
JAG-SYN-9c2cd0bd-7
0.286
BEN-DND-76ad4ac9-4
0.286
MAK-UNK-750cfbcc-1
0.286
SAD-SAT-29425be4-9
0.286
SAD-SAT-29425be4-16
0.286
SAD-SAT-b55127ae-1
0.286
SAD-SAT-1f400d17-1
0.286
DRA-CSI-47e38074-11
0.284
MAK-UNK-750cfbcc-3
0.283
MAR-TRE-6a44bbf2-79
0.283
MAK-UNK-69bf97dd-1
0.282
DRA-CSI-47e38074-15
0.282
MED-COV-4280ac29-25
0.282
MED-COV-4280ac29-8
0.282
DRA-CSI-47e38074-16
0.279
NAM-UNK-f7c77a48-3
0.279
JAG-SYN-9c2cd0bd-9
0.279
JAG-SYN-9c2cd0bd-14
0.279
MAK-UNK-10dfa458-39
0.278
MAR-TRE-87acfbcc-18
0.277
RED-RED-10c9212c-26
0.277
WIL-LEE-23e8b574-1
0.277
GIA-UNK-595fac82-2
0.275
MAK-UNK-750cfbcc-5
0.274
VIR-GIT-7b3d3065-2
0.274
AAR-POS-0daf6b7e-9
0.274
NIC-BIO-25446079-2
0.273
MAK-UNK-3d7e3904-2
0.273
AHN-SAT-de2502ba-7
0.273
VIK-SYN-9a3d118a-5
0.273
MAR-TRE-6a44bbf2-21
0.273
MAK-UNK-3d7e3904-3
0.273
SAD-SAT-29425be4-4
0.273
MAK-UNK-7c9d1431-9
0.273
LON-WEI-120e5cf5-20
0.271
NIM-UNI-43fe0159-6
0.271
MAK-UNK-a7992eb3-5
0.271
SAD-SAT-29425be4-27
0.271
BEN-DND-031a96cc-1
0.271
LON-WEI-120e5cf5-11
0.270
BEN-DND-03406596-1
0.270
BEN-DND-76ad4ac9-9
0.270
MAK-UNK-987948f6-2
0.270
DRA-CSI-47e38074-8
0.269