Molecular Properties | |
SMILES: | COc1ccc2nc(-[n+]3cccc(OC)c3CS)[nH]c2c1 |
MW: | 302.1 |
Fraction sp3: | 0.2 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 51.02 |
cLogP: | 2.29 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
quaternary nitrogen
Thiols
Filter74_thiol
thiols
thiol
thioles_(not_aromatic)
MAR-TRE-143fb005-35
0.754
MAR-TRE-143fb005-39
0.662
MAR-TRE-143fb005-27
0.652
MAR-TRE-143fb005-15
0.652
MAR-TRE-143fb005-37
0.642
MAR-TRE-143fb005-33
0.597
MAR-TRE-143fb005-22
0.571
MAR-TRE-143fb005-11
0.557
MAR-TRE-143fb005-10
0.557
MAR-TRE-143fb005-7
0.537
MAR-TRE-143fb005-23
0.533
MAR-TRE-143fb005-12
0.488
MAR-TRE-143fb005-8
0.459
MAR-TRE-143fb005-32
0.452
MAR-TRE-143fb005-5
0.442
MAR-TRE-143fb005-26
0.442
MAR-TRE-143fb005-18
0.407
MAR-TRE-143fb005-31
0.405
MAR-TRE-143fb005-25
0.405
MAR-TRE-143fb005-38
0.404
MAR-TRE-143fb005-6
0.402
MAR-TRE-143fb005-30
0.388
MAR-TRE-143fb005-34
0.378
MAR-TRE-143fb005-21
0.375
MAR-TRE-143fb005-1
0.364
MAR-TRE-143fb005-20
0.360
MAR-TRE-143fb005-9
0.359
MAR-TRE-143fb005-17
0.348
MAR-TRE-143fb005-28
0.344
MAR-TRE-143fb005-29
0.329
MAR-TRE-143fb005-13
0.326
MAR-TRE-143fb005-3
0.320
MAR-TRE-143fb005-4
0.303
MAR-TRE-143fb005-19
0.301
MAR-TRE-143fb005-2
0.294
MAR-TRE-143fb005-16
0.283
MAR-TRE-143fb005-14
0.274
MAR-TRE-143fb005-24
0.268
AMD-UAU-3d234461-1
0.238
ALP-UNI-ed5cdfd2-1
0.235
MAT-POS-4e253971-3
0.235
MAR-UCB-195bc32d-15
0.233
EDJ-MED-c8e7a002-2
0.232
ALP-POS-19e898d3-1
0.228
JOH-MSK-a63bdd1d-8
0.226
MAR-TRE-87acfbcc-94
0.213
MAT-POS-b5746674-65
0.211
ALP-POS-19e898d3-2
0.211
MAR-TRE-9c797165-63
0.204
MAT-POS-0c8fa4a7-2
0.202
MAR-TRE-4f781e27-9
0.200
ALP-POS-ddb41b15-9
0.200
MAT-POS-b5746674-93
0.198
MAR-TRE-8a25d817-18
0.198
ALP-POS-fc6c627f-1
0.197
MAT-POS-590ac91e-38
0.196
RED-RED-10c9212c-30
0.196
TAN-UNK-0373ceaf-1
0.196
MAR-TRE-aca67d11-5
0.196
DAR-DIA-eace69ff-35
0.195
DRA-CSI-3ab97369-10
0.194
MAR-TRE-799db12b-90
0.194
JOH-MSK-a63bdd1d-7
0.193
BAR-COM-4e090d3a-50
0.192
ALP-POS-c0c213c9-1
0.192
MAT-POS-b5746674-66
0.191
MAR-TRE-c8530538-28
0.191
EDJ-MED-c8e7a002-3
0.190
MAR-TRE-3e4e6814-6
0.190
MAR-TRE-d0525fbf-71
0.190
MAR-TRE-be9ff7d2-64
0.189
LON-WEI-4d77710c-68
0.189
LON-WEI-5e7d1b3e-68
0.189
MAT-POS-ea426761-10
0.189
MAT-POS-3b536971-2
0.189
MAR-TRE-7f7bb9f0-73
0.188
MAR-TRE-e82e6c98-14
0.188
MAR-TRE-8a25d817-9
0.187
ALP-POS-e980f4ea-19
0.186
MAR-TRE-3e4e6814-24
0.186
MAT-POS-c20a539d-1
0.186
BAR-COM-0f94fc3d-39
0.186
MAR-UCB-195bc32d-23
0.186
LYN-UNI-7bb260d6-12
0.186
MAR-TRE-799db12b-87
0.186
MAT-POS-590ac91e-39
0.185
MAR-UNI-c84db004-20
0.185
MAR-TRE-f5c2d31c-4
0.185
MAR-UCB-195bc32d-20
0.185
MAR-TRE-aca67d11-8
0.185
JAR-KUA-8c13982c-4
0.184
DAR-DIA-1a77c53a-22
0.184
MAR-TRE-8190bb11-67
0.184
MAR-TRE-3724962b-4
0.184
UNK-UNK-2ede4078-22
0.183
MAR-TRE-be9ff7d2-5
0.183
JOH-MSK-ec639444-3
0.182
MAR-UNI-c84db004-2
0.181
LON-WEI-4d77710c-1
0.181
LON-WEI-5e7d1b3e-1
0.181