Molecular Properties | |
SMILES: | COc1ccc[n+](-c2nc3ccc(OC(F)F)cc3[nH]2)c1CS |
MW: | 338.08 |
Fraction sp3: | 0.2 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 51.02 |
cLogP: | 2.88 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
quaternary nitrogen
Thiols
Filter74_thiol
thiols
thiol
thioles_(not_aromatic)
MAR-TRE-143fb005-36
0.754
MAR-TRE-143fb005-32
0.633
MAR-TRE-143fb005-39
0.625
MAR-TRE-143fb005-37
0.581
MAR-TRE-143fb005-18
0.580
MAR-TRE-143fb005-27
0.512
MAR-TRE-143fb005-15
0.494
MAR-TRE-143fb005-11
0.461
MAR-TRE-143fb005-33
0.452
MAR-TRE-143fb005-10
0.444
MAR-TRE-143fb005-22
0.444
MAR-TRE-143fb005-26
0.440
MAR-TRE-143fb005-5
0.424
MAR-TRE-143fb005-23
0.419
MAR-TRE-143fb005-7
0.415
MAR-TRE-143fb005-12
0.402
MAR-TRE-143fb005-8
0.394
MAR-TRE-143fb005-38
0.389
MAR-TRE-143fb005-31
0.388
MAR-TRE-143fb005-6
0.372
MAR-TRE-143fb005-25
0.372
MAR-TRE-143fb005-21
0.363
MAR-TRE-143fb005-20
0.362
MAR-TRE-143fb005-9
0.361
MAR-TRE-143fb005-1
0.352
MAR-TRE-143fb005-34
0.348
MAR-TRE-143fb005-30
0.341
MAR-TRE-143fb005-28
0.333
MAR-TRE-143fb005-3
0.324
MAR-TRE-143fb005-2
0.324
MAR-TRE-143fb005-17
0.323
MAR-TRE-143fb005-4
0.320
MAR-TRE-143fb005-29
0.319
MAR-TRE-143fb005-13
0.303
MAR-TRE-143fb005-14
0.293
MAR-TRE-143fb005-19
0.293
MAR-TRE-143fb005-16
0.289
MAR-TRE-143fb005-24
0.262
MAT-POS-590ac91e-38
0.227
MAT-POS-590ac91e-39
0.216
ALP-POS-e980f4ea-51
0.210
MAR-TRE-4f781e27-9
0.210
ALP-UNI-ed5cdfd2-1
0.209
JOH-MSK-a63bdd1d-8
0.209
MAT-POS-b5746674-93
0.207
MAT-POS-590ac91e-41
0.205
MAT-POS-590ac91e-40
0.205
ALP-POS-19e898d3-1
0.205
BAR-COM-4e090d3a-50
0.202
MAT-POS-0c8fa4a7-2
0.200
DAR-DIA-1a77c53a-20
0.198
MAT-POS-590ac91e-32
0.198
BRU-THA-92256091-16
0.197
ALP-POS-e980f4ea-19
0.195
TAN-UNK-0373ceaf-1
0.194
AMD-UAU-3d234461-1
0.194
EDJ-MED-c8e7a002-2
0.192
DAR-DIA-1a77c53a-22
0.192
DAR-DIA-1a77c53a-4
0.192
DAR-DIA-1a77c53a-3
0.192
PET-UNK-8c422e11-3
0.191
MIC-UNK-16ccb665-1
0.191
MAT-POS-b5746674-133
0.189
ALP-POS-19e898d3-2
0.189
MAR-TRE-7f7bb9f0-1
0.189
DAR-DIA-1a77c53a-18
0.189
ALP-POS-ddb41b15-9
0.188
MAT-POS-3b536971-2
0.188
AAR-POS-0daf6b7e-4
0.188
MAR-TRE-7f7bb9f0-73
0.187
ALP-POS-ced8ea4d-51
0.186
BAR-COM-4e090d3a-37
0.186
MAR-TRE-8a25d817-9
0.186
ALE-EST-30179844-1
0.186
MAR-TRE-aca67d11-4
0.186
ALP-POS-fc6c627f-1
0.185
BAR-COM-0f94fc3d-39
0.185
CHO-MSK-6e55470f-13
0.185
ALP-POS-e980f4ea-44
0.185
WIL-UNI-d4749f31-44
0.184
MAR-TRE-f5c2d31c-4
0.184
MAT-POS-b5746674-65
0.184
RED-RED-10c9212c-30
0.183
MAT-POS-590ac91e-36
0.183
DAR-DIA-1a77c53a-16
0.183
MAR-TRE-8190bb11-67
0.183
MAR-TRE-92684b97-84
0.183
TAT-ENA-80bfd3e5-9
0.183
NIM-UNI-13494739-4
0.183
BRU-THA-92256091-19
0.183
MAR-TRE-aca67d11-5
0.182
ALP-POS-e980f4ea-39
0.181
CHO-MSK-6e55470f-14
0.180
MAT-POS-8fd29122-1
0.180
WIL-UNI-de614146-1
0.179
MAT-POS-4e253971-3
0.179
ADA-UCB-6c2cb422-11
0.179
MAR-TRE-d0525fbf-44
0.179
MAR-TRE-d0525fbf-71
0.179
JIN-POS-6dc588a4-3
0.178