Molecular Properties | |
SMILES: | COc1ccc2nc(-[n+]3cc(C)c(OC)cc3CS)[nH]c2c1 |
MW: | 316.11 |
Fraction sp3: | 0.25 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 51.02 |
cLogP: | 2.6 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
quaternary nitrogen
Thiols
Filter74_thiol
thiols
thiol
thioles_(not_aromatic)
MAR-TRE-143fb005-18
0.768
MAR-TRE-143fb005-8
0.736
MAR-TRE-143fb005-9
0.658
MAR-TRE-143fb005-29
0.652
MAR-TRE-143fb005-22
0.586
MAR-TRE-143fb005-15
0.575
MAR-TRE-143fb005-33
0.568
MAR-TRE-143fb005-27
0.533
MAR-TRE-143fb005-36
0.533
MAR-TRE-143fb005-12
0.519
MAR-TRE-143fb005-10
0.494
MAR-TRE-143fb005-2
0.478
MAR-TRE-143fb005-7
0.477
MAR-TRE-143fb005-14
0.470
MAR-TRE-143fb005-11
0.459
MAR-TRE-143fb005-24
0.459
MAR-TRE-143fb005-32
0.447
MAR-TRE-143fb005-35
0.419
MAR-TRE-143fb005-6
0.398
MAR-TRE-143fb005-30
0.383
MAR-TRE-143fb005-5
0.374
MAR-TRE-143fb005-38
0.370
MAR-TRE-143fb005-39
0.348
MAR-TRE-143fb005-26
0.344
MAR-TRE-143fb005-34
0.341
MAR-TRE-143fb005-25
0.333
MAR-TRE-143fb005-3
0.330
MAR-TRE-143fb005-21
0.317
MAR-TRE-143fb005-4
0.313
MAR-TRE-143fb005-19
0.312
MAR-TRE-143fb005-1
0.308
MAR-TRE-143fb005-37
0.306
MAR-TRE-143fb005-31
0.302
MAR-TRE-143fb005-16
0.293
MAR-TRE-143fb005-17
0.287
MAR-TRE-143fb005-20
0.271
MAR-TRE-143fb005-13
0.268
MAT-POS-4e253971-3
0.262
MAR-TRE-143fb005-28
0.258
AMD-UAU-3d234461-1
0.250
MAR-UCB-195bc32d-15
0.244
JOH-MSK-a63bdd1d-8
0.238
ALP-UNI-ed5cdfd2-1
0.233
MAR-TRE-87acfbcc-94
0.225
EDJ-MED-c8e7a002-2
0.216
MAT-POS-b5746674-65
0.209
MAR-UCB-195bc32d-20
0.209
DAR-DIA-eace69ff-35
0.207
JOH-MSK-ec639444-3
0.207
MAR-TRE-aca67d11-5
0.207
JOH-MSK-a63bdd1d-7
0.205
MAR-TRE-14ce9fd6-77
0.202
ALP-POS-19e898d3-2
0.198
ALE-ACE-2610ee4d-1
0.198
MAR-UCB-195bc32d-21
0.198
JOH-MSK-35a8745a-1
0.198
MAR-UNI-9ca61fdc-1
0.198
MAR-UCB-195bc32d-23
0.198
ALP-POS-19e898d3-1
0.195
MAT-POS-590ac91e-38
0.194
MAR-TRE-8190bb11-67
0.194
TAN-UNK-0373ceaf-1
0.194
MAR-TRE-a9136c7b-98
0.191
MAR-TRE-c8530538-52
0.190
MAR-TRE-9c797165-63
0.190
MAT-POS-b5746674-66
0.189
JAG-UCB-52b62a6f-8
0.189
MAR-TRE-c8530538-28
0.189
MAT-POS-0c8fa4a7-2
0.188
EDJ-MED-c8e7a002-3
0.188
ALP-POS-ddb41b15-9
0.188
MAR-TRE-d3c2bf0e-19
0.188
MAT-POS-b5746674-64
0.187
JOH-MEM-5e386bbd-4
0.187
MAR-TRE-85681e92-20
0.186
MAR-TRE-4f781e27-9
0.186
WAR-XCH-bdd24732-4
0.186
LIZ-THE-6efed59f-3
0.186
MAR-TRE-fffca54f-89
0.185
MAT-POS-c20a539d-1
0.184
LYN-UNI-7bb260d6-12
0.184
MAR-TRE-92684b97-73
0.184
MAR-UNI-c84db004-20
0.183
MAT-POS-590ac91e-39
0.183
MAR-TRE-3e4e6814-8
0.183
DRA-CSI-3ab97369-10
0.182
MAR-TRE-3724962b-4
0.182
JOH-MEM-5e386bbd-3
0.182
JAG-UCB-c61058a9-46
0.181
ALP-POS-c0c213c9-1
0.180
MAR-TRE-a3327163-82
0.180
MAR-TRE-c317dd82-38
0.179
MAR-TRE-6a44bbf2-45
0.179
MAK-UNK-7c9d1431-30
0.179
MAR-TRE-fd17a9b8-57
0.179
EDJ-MED-e58735b6-1
0.179
MAR-TRE-85681e92-12
0.178
LYN-UNI-c2dd631d-15
0.178
MAR-TRE-0fda4e82-41
0.177
MAR-TRE-1c920f6f-94
0.177