Molecular Properties | |
SMILES: | COc1ccc2nc(-[n+]3ccc(OCC(F)(F)F)c(OC)c3CS)[nH]c2c1 |
MW: | 400.09 |
Fraction sp3: | 0.29 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 60.25 |
cLogP: | 3.23 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
quaternary nitrogen
Thiols
Filter74_thiol
thiols
thiol
thioles_(not_aromatic)
MAR-TRE-143fb005-10
0.737
MAR-TRE-143fb005-27
0.732
MAR-TRE-143fb005-20
0.688
MAR-TRE-143fb005-15
0.618
MAR-TRE-143fb005-12
0.598
MAR-TRE-143fb005-7
0.570
MAR-TRE-143fb005-8
0.565
MAR-TRE-143fb005-36
0.557
MAR-TRE-143fb005-22
0.526
MAR-TRE-143fb005-21
0.500
MAR-TRE-143fb005-26
0.494
MAR-TRE-143fb005-33
0.494
MAR-TRE-143fb005-17
0.483
MAR-TRE-143fb005-28
0.477
MAR-TRE-143fb005-31
0.463
MAR-TRE-143fb005-35
0.461
MAR-TRE-143fb005-23
0.459
MAR-TRE-143fb005-5
0.415
MAR-TRE-143fb005-32
0.409
MAR-TRE-143fb005-1
0.385
MAR-TRE-143fb005-18
0.383
MAR-TRE-143fb005-4
0.380
MAR-TRE-143fb005-25
0.379
MAR-TRE-143fb005-39
0.375
MAR-TRE-143fb005-2
0.369
MAR-TRE-143fb005-16
0.366
MAR-TRE-143fb005-6
0.365
MAR-TRE-143fb005-14
0.354
MAR-TRE-143fb005-13
0.351
MAR-TRE-143fb005-30
0.348
MAR-TRE-143fb005-37
0.337
MAR-TRE-143fb005-38
0.327
MAR-TRE-143fb005-3
0.318
MAR-TRE-143fb005-9
0.301
MAR-TRE-143fb005-19
0.300
MAR-TRE-143fb005-34
0.298
MAR-TRE-143fb005-29
0.271
MAR-TRE-143fb005-24
0.257
AMD-UAU-3d234461-1
0.242
MAT-POS-4e253971-3
0.226
TAN-UNK-0373ceaf-1
0.214
EDJ-MED-c8e7a002-2
0.212
MAR-UCB-195bc32d-15
0.211
ALP-UNI-ed5cdfd2-1
0.205
MAT-POS-b5746674-65
0.204
LYN-UNI-7bb260d6-1
0.202
ALP-POS-19e898d3-1
0.202
MAR-TRE-9c797165-63
0.198
ARI-TAT-26e9d03d-2
0.195
ALP-POS-19e898d3-2
0.195
MAR-TRE-87acfbcc-94
0.194
MAR-UCB-195bc32d-23
0.194
BAR-COM-0f94fc3d-39
0.193
MAR-TRE-8a25d817-18
0.192
JOH-MSK-a63bdd1d-8
0.191
DAR-DIA-eace69ff-35
0.189
MAR-TRE-85681e92-12
0.187
JOH-MSK-a63bdd1d-7
0.187
MAR-TRE-14ce9fd6-77
0.186
MAT-POS-0c8fa4a7-2
0.185
ALP-POS-ddb41b15-9
0.185
LON-WEI-4d77710c-68
0.184
LON-WEI-5e7d1b3e-68
0.184
MAT-POS-ea426761-10
0.184
MAR-TRE-fffca54f-89
0.183
MAR-TRE-8a25d817-9
0.182
MAT-POS-590ac91e-38
0.181
MAR-TRE-799db12b-87
0.181
MAR-TRE-aca67d11-8
0.180
LYN-UNI-b265e4fd-6
0.180
MAR-UCB-195bc32d-20
0.180
BRU-THA-92256091-19
0.180
ERI-UCB-a0b0dbcb-11
0.179
DRA-CSI-3ab97369-10
0.179
MAR-TRE-3724962b-4
0.179
DRA-CSI-3ab97369-12
0.179
MAR-TRE-be9ff7d2-5
0.179
ALP-POS-c0c213c9-1
0.178
MAT-POS-590ac91e-65
0.178
RAL-MED-9a5eb9cb-1
0.178
MAR-TRE-67513f76-55
0.178
RAL-THA-2d450e86-11
0.178
LON-WEI-b8d98729-37
0.177
DAR-DIA-8e329c92-10
0.177
MAR-TRE-c317dd82-38
0.177
MAR-TRE-a3327163-71
0.177
DRA-CSI-3ab97369-11
0.176
MAT-POS-b5746674-66
0.176
MAR-TRE-d0525fbf-71
0.176
MAR-TRE-c8530538-52
0.176
RAL-THA-2d450e86-4
0.175
MAR-TRE-7f7bb9f0-73
0.175
EDJ-MED-c8e7a002-3
0.174
AUS-ARG-7cfdce8f-4
0.174
MAT-POS-590ac91e-32
0.174
MAT-POS-b5746674-64
0.174
ALP-POS-fc6c627f-1
0.173
ALP-POS-e980f4ea-19
0.173
MAR-TRE-d3c2bf0e-19
0.173
MAR-TRE-85681e92-20
0.173