Molecular Properties | |
SMILES: | CC(=O)Sc1cccc(N2CCCC2=O)c1 |
MW: | 235.07 |
Fraction sp3: | 0.33 |
HBA: | 3 |
HBD: | 0 |
Rotatable Bonds: | 2 |
TPSA: | 37.38 |
cLogP: | 2.45 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✔️ |
aryl_thiocarbonyl
thioester
thioester
Thiocarboxylic acids and their derivatives
Filter29_thioester
thioester
reactive_carbonyls
LON-WEI-8f408cad-3
MAK-UNK-c8c8f7e2-20
0.542
MAK-UNK-c8c8f7e2-2
0.533
MAK-UNK-c8c8f7e2-4
0.533
MAK-UNK-7a704a63-11
0.533
MAK-UNK-6435e6c2-4
0.525
MAK-UNK-c8c8f7e2-1
0.517
MAK-UNK-c8c8f7e2-6
0.500
MAK-UNK-c8c8f7e2-5
0.492
MAK-UNK-c8c8f7e2-15
0.492
MAK-UNK-7a704a63-8
0.492
MAK-UNK-c8c8f7e2-8
0.470
MAK-UNK-c8c8f7e2-16
0.469
MAK-UNK-10dfa458-3
0.462
MAK-UNK-7a704a63-9
0.462
MAK-UNK-c8c8f7e2-34
0.453
MAK-UNK-c8c8f7e2-17
0.448
MAK-UNK-c8c8f7e2-7
0.441
AAR-POS-0daf6b7e-11
0.439
LON-WEI-8f408cad-1
0.439
MAK-UNK-7a704a63-10
0.439
MAK-UNK-10dfa458-22
0.439
MAK-UNK-c8c8f7e2-12
0.431
MAK-UNK-7a704a63-7
0.431
MAK-UNK-c8c8f7e2-33
0.431
MAK-UNK-c8c8f7e2-18
0.420
MAK-UNK-c8c8f7e2-31
0.418
MAK-UNK-7a704a63-18
0.415
MAK-UNK-c8c8f7e2-41
0.415
MAK-UNK-c8c8f7e2-32
0.406
MAK-UNK-9159f8ed-3
0.397
MAK-UNK-7a704a63-24
0.397
MAK-UNK-1e8f9e3c-1
0.392
MAK-UNK-9159f8ed-6
0.392
MAK-UNK-902cc841-3
0.390
MAK-UNK-1e8f9e3c-3
0.380
MAK-UNK-1e8f9e3c-2
0.378
MAK-UNK-902cc841-4
0.376
MAR-TRE-799db12b-49
0.375
MAK-UNK-7a704a63-6
0.373
MAK-UNK-c8c8f7e2-11
0.373
AAR-UNI-c25c2f1e-103
0.372
MAR-TRE-799db12b-69
0.367
MAR-TRE-2fd8122f-39
0.367
MAK-UNK-9159f8ed-7
0.366
MAK-UNK-9159f8ed-5
0.365
MAK-UNK-1e8f9e3c-5
0.362
MAK-UNK-7a704a63-23
0.362
MAK-UNK-7a704a63-20
0.358
MAK-UNK-7a704a63-19
0.358
MAK-UNK-c8c8f7e2-36
0.358
MAK-UNK-7a704a63-17
0.358
MAK-UNK-c8c8f7e2-40
0.358
MAK-UNK-c8c8f7e2-30
0.358
MAK-UNK-10dfa458-25
0.357
AAR-UNI-c25c2f1e-61
0.357
MAK-UNK-1e8f9e3c-6
0.354
MAK-UNK-9159f8ed-2
0.349
DOU-UNK-b5326f8f-9
0.348
MAK-UNK-9159f8ed-4
0.348
MAK-UNK-1e8f9e3c-4
0.345
MAK-UNK-c8c8f7e2-38
0.343
BEN-VAN-5787f7d3-1
0.337
MAK-UNK-9159f8ed-1
0.337
MAK-UNK-7a704a63-4
0.333
MAK-UNK-c8c8f7e2-9
0.333
MAK-UNK-10dfa458-23
0.333
BEN-VAN-5787f7d3-10
0.326
MAK-UNK-7a704a63-21
0.324
MAK-UNK-c8c8f7e2-37
0.324
MAK-UNK-10dfa458-32
0.319
MAK-UNK-7a704a63-5
0.319
MAK-UNK-c8c8f7e2-14
0.319
MAK-UNK-c8c8f7e2-10
0.319
MAK-UNK-7a704a63-2
0.319
DAV-CRI-8c8dd668-1
0.319
BEN-VAN-5787f7d3-11
0.318
MAK-UNK-7a704a63-3
0.314
MAK-UNK-c8c8f7e2-39
0.314
MAK-UNK-7a704a63-16
0.314
MAK-UNK-c8c8f7e2-13
0.314
MAR-TRE-67513f76-4
0.311
MAR-TRE-9d18ae8c-65
0.310
BAR-COM-0f94fc3d-53
0.307
BEN-VAN-5787f7d3-12
0.304
MAK-UNK-7a704a63-22
0.301
MAK-UNK-c8c8f7e2-43
0.296
MAK-UNK-c8c8f7e2-42
0.292
MAR-TRE-7f7bb9f0-54
0.291
MAR-TRE-7f7bb9f0-31
0.286
COM-UCB-1ef4e90e-23
0.281
BAR-COM-4e090d3a-60
0.267
DOU-UNK-b5326f8f-7
0.267
MAK-UNK-7a704a63-1
0.250
MAT-POS-450cb4f9-2
0.247
MAR-TRE-a9136c7b-57
0.247
PET-UNK-5eca9d1d-3
0.241
MAT-POS-8fd29122-2
0.241
MAK-UNK-c8c8f7e2-44
0.240
AHN-SAT-02ef6d10-3
0.239
SAD-SAT-65574d3f-9
0.239