Molecular Properties | |
SMILES: | COc1cc(CS)[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)cc1C |
MW: | 351.13 |
Fraction sp3: | 0.16 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 46.72 |
cLogP: | 3.38 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
quaternary nitrogen
Thiols
Filter74_thiol
thiols
thiol
dyes5A(27)
thioles_(not_aromatic)
MAR-TRE-143fb005-2
0.744
MAR-TRE-143fb005-23
0.658
MAR-TRE-143fb005-18
0.630
MAR-TRE-143fb005-5
0.627
MAR-TRE-143fb005-6
0.622
MAR-TRE-143fb005-38
0.619
MAR-TRE-143fb005-39
0.595
MAR-TRE-143fb005-29
0.590
MAR-TRE-143fb005-26
0.588
MAR-TRE-143fb005-3
0.554
MAR-TRE-143fb005-4
0.538
MAR-TRE-143fb005-21
0.521
MAR-TRE-143fb005-1
0.521
MAR-TRE-143fb005-8
0.500
MAR-TRE-143fb005-14
0.435
MAR-TRE-143fb005-24
0.426
MAR-TRE-143fb005-22
0.375
MAR-TRE-143fb005-15
0.374
MAR-TRE-143fb005-32
0.371
MAR-TRE-143fb005-33
0.370
MAR-TRE-143fb005-35
0.361
MAR-TRE-143fb005-36
0.359
MAR-TRE-143fb005-27
0.344
MAR-TRE-143fb005-12
0.343
MAR-TRE-143fb005-10
0.327
MAR-TRE-143fb005-30
0.326
MAR-TRE-143fb005-34
0.319
MAR-TRE-143fb005-7
0.317
MAR-TRE-143fb005-25
0.312
MAR-TRE-143fb005-11
0.301
MAR-TRE-143fb005-19
0.294
MAR-TRE-143fb005-37
0.287
MAR-TRE-143fb005-31
0.284
MAR-TRE-143fb005-16
0.277
MAR-TRE-143fb005-17
0.260
MAR-TRE-143fb005-20
0.257
MAR-TRE-143fb005-13
0.255
MAR-TRE-143fb005-28
0.245
MAR-TRE-7f7bb9f0-73
0.210
JOH-MR_-42fa5481-8
0.204
JUL-TUD-06b2044f-78
0.204
MAR-TRE-3e4e6814-24
0.200
MAR-TRE-3e4e6814-2
0.197
MAR-TRE-b77b7921-48
0.197
MAR-TRE-d0525fbf-70
0.195
MAR-TRE-d0525fbf-2
0.194
MAR-TRE-7f7bb9f0-48
0.193
MAR-TRE-d0525fbf-71
0.192
MAR-TRE-7f7bb9f0-1
0.192
MAR-TRE-04c86cea-70
0.192
JAR-KUA-8c13982c-14
0.191
MAR-TRE-6c5ef77a-55
0.190
MAR-TRE-67513f76-71
0.189
MAR-TRE-9c797165-76
0.185
MAR-TRE-d0525fbf-8
0.185
MAR-TRE-04c86cea-33
0.185
MAR-TRE-3e4e6814-21
0.185
MAR-TRE-d0525fbf-68
0.184
MAR-TRE-d0525fbf-37
0.183
MAR-TRE-d0525fbf-44
0.183
LON-WEI-4d77710c-41
0.182
LON-WEI-5e7d1b3e-41
0.182
ALP-UNI-ed5cdfd2-1
0.181
MAR-TRE-74c6519b-45
0.180
MAK-UNK-e4a48a85-5
0.179
MAR-TRE-4b834d9a-23
0.178
MAT-POS-590ac91e-41
0.178
MAT-POS-590ac91e-40
0.178
MAR-TRE-f5c2d31c-4
0.178
MAT-POS-ea426761-57
0.178
MAR-TRE-3e4e6814-8
0.177
MAR-TRE-74c6519b-77
0.177
MAR-TRE-d0525fbf-6
0.177
MAT-POS-ea426761-59
0.177
MAR-TRE-f5c2d31c-55
0.177
MAR-TRE-7f7bb9f0-23
0.176
MAR-UCB-195bc32d-5
0.176
MAR-UCB-195bc32d-20
0.176
MAR-TRE-2fd8122f-35
0.176
SAD-SAT-cefd50cc-8
0.175
TAN-UNK-0373ceaf-1
0.175
MAT-POS-ea426761-71
0.174
MAR-TRE-d0525fbf-9
0.174
MAR-TRE-2fd8122f-74
0.174
AMD-UAU-3d234461-1
0.173
MAR-TRE-b77b7921-68
0.173
ALP-POS-02c6a514-37
0.173
ALP-POS-b0bc6a46-22
0.173
ALP-POS-e980f4ea-50
0.173
MAR-TRE-9c797165-49
0.172
JAG-UCB-c37fbdcd-2
0.172
DAR-DIA-eace69ff-35
0.172
UNK-UNK-2ede4078-34
0.171
ALP-UNI-fe744232-2
0.171
ARI-TAT-5792557e-2
0.171
EDJ-MED-6af13d92-1
0.171
MAR-TRE-d0525fbf-12
0.171
MAR-TRE-7f7bb9f0-3
0.171
MAR-TRE-7f7bb9f0-70
0.171
ALP-POS-e980f4ea-19
0.171