Molecular Properties | |
SMILES: | COc1ccc2nc(-[n+]3ccc(OC)c(OC)c3CS)[nH]c2c1 |
MW: | 332.11 |
Fraction sp3: | 0.25 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 60.25 |
cLogP: | 2.3 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
quaternary nitrogen
Thiols
Filter74_thiol
thiols
thiol
thioles_(not_aromatic)
MAR-TRE-143fb005-11
0.732
MAR-TRE-143fb005-15
0.727
MAR-TRE-143fb005-26
0.653
MAR-TRE-143fb005-36
0.652
MAR-TRE-143fb005-31
0.632
MAR-TRE-143fb005-10
0.618
MAR-TRE-143fb005-7
0.595
MAR-TRE-143fb005-22
0.594
MAR-TRE-143fb005-33
0.575
MAR-TRE-143fb005-23
0.533
MAR-TRE-143fb005-35
0.512
MAR-TRE-143fb005-12
0.506
MAR-TRE-143fb005-5
0.476
MAR-TRE-143fb005-20
0.476
MAR-TRE-143fb005-8
0.459
MAR-TRE-143fb005-28
0.458
MAR-TRE-143fb005-32
0.452
MAR-TRE-143fb005-25
0.442
MAR-TRE-143fb005-39
0.430
MAR-TRE-143fb005-18
0.424
MAR-TRE-143fb005-21
0.404
MAR-TRE-143fb005-6
0.402
MAR-TRE-143fb005-37
0.392
MAR-TRE-143fb005-1
0.392
MAR-TRE-143fb005-30
0.388
MAR-TRE-143fb005-17
0.379
MAR-TRE-143fb005-38
0.374
MAR-TRE-143fb005-13
0.356
MAR-TRE-143fb005-34
0.345
MAR-TRE-143fb005-9
0.344
MAR-TRE-143fb005-3
0.320
MAR-TRE-143fb005-29
0.314
MAR-TRE-143fb005-4
0.303
MAR-TRE-143fb005-19
0.301
MAR-TRE-143fb005-16
0.283
MAR-TRE-143fb005-2
0.282
AMD-UAU-3d234461-1
0.268
MAR-TRE-143fb005-14
0.260
MAR-TRE-143fb005-24
0.255
ALP-POS-19e898d3-1
0.250
MAT-POS-4e253971-3
0.250
JOH-MSK-a63bdd1d-8
0.241
TAN-UNK-0373ceaf-1
0.236
MAR-UCB-195bc32d-15
0.233
ALP-UNI-ed5cdfd2-1
0.223
ALP-POS-19e898d3-2
0.221
EDJ-MED-c8e7a002-2
0.219
MAR-UCB-195bc32d-23
0.214
MAR-TRE-87acfbcc-94
0.213
MAT-POS-b5746674-65
0.211
DAR-DIA-eace69ff-35
0.210
JOH-MSK-a63bdd1d-7
0.207
MAR-TRE-c317dd82-38
0.204
MAR-TRE-4f781e27-9
0.200
MAR-TRE-fffca54f-89
0.198
MAR-TRE-8a25d817-18
0.198
MAR-UCB-195bc32d-20
0.198
MAR-TRE-d0525fbf-23
0.196
MAR-TRE-3724962b-4
0.196
MAR-TRE-aca67d11-5
0.196
MAR-TRE-9c797165-25
0.194
UNK-UNK-2ede4078-22
0.194
MAR-TRE-be9ff7d2-5
0.194
MAR-TRE-a9136c7b-98
0.194
MAR-TRE-9c797165-63
0.192
MAR-TRE-85681e92-12
0.192
MAR-TRE-14ce9fd6-77
0.191
MAT-POS-0c8fa4a7-2
0.190
MAR-TRE-d3c2bf0e-19
0.189
ALP-POS-ddb41b15-9
0.189
JOH-MEM-5e386bbd-4
0.189
MAR-TRE-85681e92-20
0.188
MAR-UCB-195bc32d-21
0.187
JOH-MSK-35a8745a-1
0.187
MAR-TRE-8a25d817-9
0.187
MAR-UNI-9ca61fdc-1
0.187
ALE-ACE-2610ee4d-1
0.187
BAR-COM-0f94fc3d-39
0.186
MAR-TRE-799db12b-87
0.186
MAR-UNI-c84db004-20
0.185
MAT-POS-590ac91e-38
0.185
MAR-TRE-aca67d11-8
0.185
MAR-TRE-799db12b-84
0.185
MAR-TRE-8190bb11-67
0.184
JOH-MEM-5e386bbd-3
0.183
MAR-TRE-6a44bbf2-88
0.182
ALP-POS-c0c213c9-1
0.182
JOH-MSK-ec639444-3
0.182
LON-WEI-4d77710c-1
0.181
LON-WEI-5e7d1b3e-1
0.181
MAR-TRE-fd17a9b8-57
0.181
MAT-POS-b5746674-66
0.180
LON-WEI-5e7d1b3e-18
0.180
MAR-TRE-c8530538-52
0.180
LON-WEI-4d77710c-18
0.180
ALP-POS-ddb41b15-4
0.179
MAR-TRE-0fda4e82-41
0.179
MAR-TRE-d0525fbf-71
0.179
MAT-POS-b5746674-133
0.179
MAR-TRE-3e4e6814-6
0.178