Molecular Properties | |
SMILES: | COc1ccc2nc(-[n+]3ccc(OC)c(C)c3CS)[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-143fb005-10
0.757
MAR-TRE-143fb005-27
0.727
MAR-TRE-143fb005-7
0.726
MAR-TRE-143fb005-5
0.653
MAR-TRE-143fb005-36
0.652
MAR-TRE-143fb005-25
0.632
MAR-TRE-143fb005-11
0.618
MAR-TRE-143fb005-33
0.597
MAR-TRE-143fb005-22
0.594
MAR-TRE-143fb005-23
0.575
MAR-TRE-143fb005-12
0.506
MAR-TRE-143fb005-21
0.500
MAR-TRE-143fb005-8
0.494
MAR-TRE-143fb005-35
0.494
MAR-TRE-143fb005-1
0.484
MAR-TRE-143fb005-17
0.481
MAR-TRE-143fb005-26
0.476
MAR-TRE-143fb005-32
0.452
MAR-TRE-143fb005-13
0.452
MAR-TRE-143fb005-31
0.442
MAR-TRE-143fb005-18
0.440
MAR-TRE-143fb005-39
0.430
MAR-TRE-143fb005-6
0.402
MAR-TRE-143fb005-37
0.392
MAR-TRE-143fb005-20
0.391
MAR-TRE-143fb005-38
0.389
MAR-TRE-143fb005-30
0.388
MAR-TRE-143fb005-28
0.375
MAR-TRE-143fb005-9
0.374
MAR-TRE-143fb005-34
0.361
MAR-TRE-143fb005-29
0.345
MAR-TRE-143fb005-3
0.320
MAR-TRE-143fb005-2
0.307
MAR-TRE-143fb005-4
0.303
MAR-TRE-143fb005-19
0.301
MAR-TRE-143fb005-14
0.287
MAR-TRE-143fb005-16
0.283
MAR-TRE-143fb005-24
0.281
MAT-POS-4e253971-3
0.250
AMD-UAU-3d234461-1
0.238
MAR-UCB-195bc32d-15
0.233
ALP-UNI-ed5cdfd2-1
0.223
MAR-TRE-87acfbcc-94
0.213
JOH-MSK-a63bdd1d-8
0.212
MAT-POS-b5746674-65
0.211
ALP-POS-19e898d3-2
0.211
MAR-TRE-f5c2d31c-4
0.208
ALP-POS-19e898d3-1
0.207
EDJ-MED-c8e7a002-2
0.206
MAR-TRE-14ce9fd6-38
0.204
MAR-TRE-c8530538-52
0.204
ALP-POS-ddb41b15-9
0.200
TAN-UNK-0373ceaf-1
0.196
MAR-TRE-aca67d11-5
0.196
DAR-DIA-eace69ff-35
0.195
MAR-TRE-3e4e6814-8
0.195
BRU-THA-92256091-19
0.193
JOH-MSK-a63bdd1d-7
0.193
MAR-TRE-14ce9fd6-77
0.191
MAT-POS-b5746674-133
0.190
WIL-UNI-de614146-1
0.189
LON-WEI-4d77710c-68
0.189
MAT-POS-ea426761-10
0.189
LON-WEI-5e7d1b3e-68
0.189
MAR-TRE-4f781e27-9
0.188
MAR-TRE-8a25d817-9
0.187
ALP-POS-fc6c627f-1
0.186
ALP-POS-e980f4ea-19
0.186
MAR-TRE-3e4e6814-24
0.186
LYN-UNI-7bb260d6-12
0.186
MAR-UCB-195bc32d-23
0.186
MAR-TRE-74c6519b-19
0.186
MAT-POS-590ac91e-38
0.185
MAR-TRE-8a25d817-18
0.185
MAR-UCB-195bc32d-20
0.185
BEN-VAN-d8fd1356-1
0.184
MAR-TRE-be9ff7d2-5
0.183
UNK-UNK-2ede4078-22
0.183
JAG-UCB-c61058a9-46
0.183
ALP-POS-c0c213c9-1
0.182
MAR-TRE-a9136c7b-98
0.181
MAR-TRE-fd17a9b8-57
0.181
MAT-POS-b5746674-66
0.180
MAR-TRE-c8530538-28
0.180
MAR-TRE-fd17a9b8-97
0.180
MAR-TRE-9c797165-63
0.180
MAR-TRE-d0525fbf-71
0.179
ALP-POS-02c6a514-37
0.179
ALP-POS-b0bc6a46-22
0.179
MAT-POS-0c8fa4a7-2
0.178
MAR-TRE-3e4e6814-6
0.178
MAR-TRE-7f7bb9f0-73
0.178
MAT-POS-b5746674-64
0.178
MAR-TRE-be9ff7d2-64
0.177
MAR-TRE-d3c2bf0e-19
0.177
MAR-TRE-a78003aa-45
0.177
MAR-TRE-a78003aa-7
0.177
MAR-TRE-a78003aa-9
0.177
MAT-POS-b5746674-93
0.177
MAR-TRE-85681e92-20
0.176