Molecular Properties | |
SMILES: | COc1cc(CS)[n+](-c2nc3ccc(OC(F)F)cc3[nH]2)cc1C |
MW: | 352.09 |
Fraction sp3: | 0.25 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 51.02 |
cLogP: | 3.19 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
quaternary nitrogen
Thiols
Filter74_thiol
thiols
thiol
thioles_(not_aromatic)
MAR-TRE-143fb005-23
0.768
MAR-TRE-143fb005-9
0.630
MAR-TRE-143fb005-8
0.617
MAR-TRE-143fb005-32
0.613
MAR-TRE-143fb005-29
0.600
MAR-TRE-143fb005-35
0.580
MAR-TRE-143fb005-2
0.495
MAR-TRE-143fb005-14
0.471
MAR-TRE-143fb005-22
0.444
MAR-TRE-143fb005-15
0.440
MAR-TRE-143fb005-33
0.435
MAR-TRE-143fb005-24
0.429
MAR-TRE-143fb005-27
0.424
MAR-TRE-143fb005-12
0.418
MAR-TRE-143fb005-36
0.407
MAR-TRE-143fb005-10
0.398
MAR-TRE-143fb005-11
0.383
MAR-TRE-143fb005-7
0.371
MAR-TRE-143fb005-5
0.365
MAR-TRE-143fb005-38
0.361
MAR-TRE-143fb005-6
0.358
MAR-TRE-143fb005-26
0.351
MAR-TRE-143fb005-39
0.340
MAR-TRE-143fb005-30
0.326
MAR-TRE-143fb005-3
0.324
MAR-TRE-143fb005-4
0.320
MAR-TRE-143fb005-34
0.319
MAR-TRE-143fb005-21
0.311
MAR-TRE-143fb005-25
0.311
MAR-TRE-143fb005-1
0.303
MAR-TRE-143fb005-31
0.297
MAR-TRE-143fb005-19
0.293
MAR-TRE-143fb005-16
0.289
MAR-TRE-143fb005-37
0.286
MAR-TRE-143fb005-20
0.280
MAR-TRE-143fb005-17
0.270
MAR-TRE-143fb005-28
0.255
MAR-TRE-143fb005-13
0.252
JOH-MSK-a63bdd1d-8
0.222
MAT-POS-590ac91e-38
0.216
ALP-UNI-ed5cdfd2-1
0.209
AMD-UAU-3d234461-1
0.207
MAT-POS-590ac91e-41
0.205
MAT-POS-590ac91e-39
0.205
MAT-POS-590ac91e-40
0.205
CHO-MSK-6e55470f-13
0.205
MAT-POS-4e253971-3
0.204
ALP-POS-e980f4ea-51
0.200
MAR-TRE-4f781e27-9
0.198
MAR-UCB-195bc32d-20
0.196
MAR-TRE-8190bb11-67
0.194
MAR-TRE-aca67d11-5
0.194
ALP-POS-e980f4ea-44
0.194
JOH-MSK-ec639444-3
0.194
CHO-MSK-6e55470f-14
0.190
BEN-DND-0ac71396-2
0.190
MAR-UCB-195bc32d-15
0.189
MAR-TRE-14ce9fd6-77
0.189
MAT-POS-0c8fa4a7-2
0.189
MAR-TRE-92684b97-1
0.189
MAR-UCB-195bc32d-21
0.186
JOH-MSK-35a8745a-1
0.186
ALE-ACE-2610ee4d-1
0.186
MAR-TRE-87acfbcc-94
0.186
MAR-TRE-aca67d11-4
0.186
ALP-POS-e980f4ea-19
0.185
WIL-UNI-d4749f31-44
0.184
ALF-EVA-82cf4849-11
0.184
MAT-POS-b5746674-65
0.184
BEN-DND-c852c98b-6
0.183
TAN-UNK-0373ceaf-1
0.182
EDJ-MED-c8e7a002-2
0.181
MAR-TRE-a3327163-82
0.181
PET-UNK-8c422e11-3
0.180
MIC-UNK-16ccb665-1
0.180
MAR-TRE-a9136c7b-98
0.180
ALP-POS-19e898d3-2
0.179
MAT-POS-b5746674-133
0.179
BRU-THA-92256091-16
0.178
MAR-TRE-be9ff7d2-86
0.178
ALP-POS-ddb41b15-9
0.178
MAT-POS-b5746674-64
0.177
MAT-POS-590ac91e-32
0.177
ALP-POS-19e898d3-1
0.176
MAR-TRE-85681e92-20
0.176
MAR-TRE-fd17a9b8-8
0.176
WAR-XCH-bdd24732-4
0.176
MAR-TRE-1c920f6f-36
0.175
BAR-COM-0f94fc3d-39
0.174
MAT-POS-c20a539d-1
0.174
MAR-TRE-f5c2d31c-4
0.174
LON-WEI-8f408cad-10
0.174
MAR-TRE-8a25d817-9
0.173
MAR-UNI-9ca61fdc-1
0.173
BRU-THA-92256091-42
0.173
JOH-MEM-5e386bbd-3
0.172
CHO-MSK-6e55470f-10
0.172
ALP-POS-e980f4ea-39
0.172
MAR-TRE-799db12b-84
0.172
MAR-TRE-3724962b-4
0.171