Molecular Properties | |
SMILES: | COc1ccc2nc(-[n+]3ccc(OCC(F)(F)F)c(C)c3CS)[nH]c2c1 |
MW: | 384.1 |
Fraction sp3: | 0.29 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 51.02 |
cLogP: | 3.53 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
quaternary nitrogen
Thiols
Filter74_thiol
thiols
thiol
thioles_(not_aromatic)
MAR-TRE-143fb005-15
0.757
MAR-TRE-143fb005-11
0.737
MAR-TRE-143fb005-7
0.731
MAR-TRE-143fb005-21
0.679
MAR-TRE-143fb005-17
0.675
MAR-TRE-143fb005-27
0.618
MAR-TRE-143fb005-8
0.602
MAR-TRE-143fb005-12
0.598
MAR-TRE-143fb005-36
0.557
MAR-TRE-143fb005-22
0.526
MAR-TRE-143fb005-33
0.512
MAR-TRE-143fb005-5
0.511
MAR-TRE-143fb005-1
0.500
MAR-TRE-143fb005-20
0.494
MAR-TRE-143fb005-23
0.494
MAR-TRE-143fb005-25
0.481
MAR-TRE-143fb005-13
0.472
MAR-TRE-143fb005-35
0.444
MAR-TRE-143fb005-26
0.415
MAR-TRE-143fb005-32
0.409
MAR-TRE-143fb005-18
0.398
MAR-TRE-143fb005-2
0.396
MAR-TRE-143fb005-14
0.383
MAR-TRE-143fb005-4
0.380
MAR-TRE-143fb005-31
0.379
MAR-TRE-143fb005-39
0.375
MAR-TRE-143fb005-16
0.366
MAR-TRE-143fb005-6
0.365
MAR-TRE-143fb005-28
0.354
MAR-TRE-143fb005-30
0.348
MAR-TRE-143fb005-38
0.340
MAR-TRE-143fb005-37
0.337
MAR-TRE-143fb005-9
0.327
MAR-TRE-143fb005-34
0.312
MAR-TRE-143fb005-3
0.306
MAR-TRE-143fb005-29
0.298
MAR-TRE-143fb005-19
0.287
MAR-TRE-143fb005-24
0.269
AMD-UAU-3d234461-1
0.242
MAT-POS-4e253971-3
0.239
BRU-THA-92256091-19
0.218
MAR-UCB-195bc32d-15
0.211
BRU-THA-92256091-63
0.207
MAT-POS-b5746674-65
0.204
EDJ-MED-c8e7a002-2
0.200
RAL-MED-9a5eb9cb-1
0.198
MAR-TRE-c8530538-52
0.198
ALP-POS-ced8ea4d-19
0.197
LON-WEI-b8d98729-37
0.197
ALP-POS-ced8ea4d-18
0.196
ALP-UNI-ed5cdfd2-1
0.195
MAR-TRE-87acfbcc-94
0.194
ALP-POS-e980f4ea-19
0.192
LYN-UNI-7bb260d6-1
0.190
DAR-DIA-eace69ff-35
0.189
MAR-TRE-a3327163-71
0.188
JOH-MSK-a63bdd1d-7
0.187
ALP-POS-e980f4ea-18
0.187
LON-WEI-b8d98729-27
0.186
MAR-TRE-14ce9fd6-77
0.186
ALP-POS-02c6a514-37
0.185
RAL-MED-9a5eb9cb-5
0.185
ALP-POS-19e898d3-2
0.185
ALP-POS-b0bc6a46-22
0.185
WIL-UNI-de614146-1
0.185
ALP-POS-ddb41b15-9
0.185
MAT-POS-ea426761-10
0.184
LON-WEI-4d77710c-68
0.184
LON-WEI-5e7d1b3e-68
0.184
WAR-XCH-bdd24732-4
0.183
MAR-TRE-85681e92-20
0.183
RAL-MED-9a5eb9cb-4
0.183
BRU-THA-92256091-93
0.182
WIL-UNI-354943b6-14
0.182
BAR-COM-0f94fc3d-39
0.182
MAR-LAB-ff9967db-12
0.181
MAR-TRE-f5c2d31c-4
0.181
ALP-POS-95b75b4d-15
0.181
MAR-UCB-195bc32d-23
0.181
DRA-CSI-3ab97369-10
0.179
BEN-VAN-d8fd1356-1
0.179
BRU-THA-92256091-42
0.179
JOH-MSK-a63bdd1d-8
0.179
ALP-POS-c0c213c9-1
0.178
BRU-THA-92256091-18
0.178
MAT-POS-ea426761-49
0.178
ARI-TAT-26e9d03d-2
0.178
BRU-THA-92256091-23
0.177
MAT-POS-b5746674-66
0.176
DRA-CSI-3ab97369-11
0.176
LON-WEI-b8d98729-43
0.176
MAR-TRE-85681e92-12
0.176
MAR-TRE-9c797165-63
0.176
BRU-THA-92256091-16
0.176
BRU-THA-92256091-17
0.176
WIL-UNI-de614146-10
0.174
MAT-POS-b5746674-64
0.174
RAL-MED-9a5eb9cb-3
0.174
BRU-THA-92256091-66
0.174
UNK-UNK-2ede4078-29
0.173