Molecular Properties | |
SMILES: | COc1ccc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c1CS |
MW: | 337.11 |
Fraction sp3: | 0.11 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 46.72 |
cLogP: | 3.07 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
quaternary nitrogen
Thiols
Filter74_thiol
thiols
thiol
dyes5A(27)
thioles_(not_aromatic)
MAR-TRE-143fb005-5
0.705
MAR-TRE-143fb005-26
0.705
MAR-TRE-143fb005-36
0.662
MAR-TRE-143fb005-38
0.654
MAR-TRE-143fb005-35
0.625
MAR-TRE-143fb005-6
0.617
MAR-TRE-143fb005-9
0.595
MAR-TRE-143fb005-21
0.584
MAR-TRE-143fb005-1
0.582
MAR-TRE-143fb005-37
0.566
MAR-TRE-143fb005-3
0.533
MAR-TRE-143fb005-4
0.516
MAR-TRE-143fb005-2
0.500
MAR-TRE-143fb005-27
0.430
MAR-TRE-143fb005-15
0.430
MAR-TRE-143fb005-33
0.393
MAR-TRE-143fb005-32
0.379
MAR-TRE-143fb005-11
0.375
MAR-TRE-143fb005-10
0.375
MAR-TRE-143fb005-22
0.368
MAR-TRE-143fb005-25
0.364
MAR-TRE-143fb005-7
0.364
MAR-TRE-143fb005-31
0.364
MAR-TRE-143fb005-23
0.348
MAR-TRE-143fb005-34
0.341
MAR-TRE-143fb005-18
0.340
MAR-TRE-143fb005-20
0.327
MAR-TRE-143fb005-12
0.323
MAR-TRE-143fb005-30
0.319
MAR-TRE-143fb005-28
0.313
MAR-TRE-143fb005-8
0.304
MAR-TRE-143fb005-17
0.303
MAR-TRE-143fb005-29
0.298
MAR-TRE-143fb005-13
0.297
MAR-TRE-143fb005-19
0.275
MAR-TRE-143fb005-16
0.257
MAR-TRE-143fb005-14
0.250
MAR-TRE-143fb005-24
0.245
MAR-TRE-7f7bb9f0-73
0.223
MAR-TRE-d0525fbf-2
0.207
MAR-TRE-7f7bb9f0-1
0.205
MAR-TRE-d0525fbf-71
0.205
MAR-TRE-3e4e6814-24
0.204
MAR-TRE-d0525fbf-70
0.198
MAR-TRE-d0525fbf-37
0.197
MAR-TRE-d0525fbf-44
0.195
DAR-DIA-1a77c53a-20
0.195
MAR-TRE-04c86cea-70
0.195
MAT-POS-3b536971-2
0.195
MAT-POS-b5746674-93
0.193
MAR-TRE-f5c2d31c-4
0.191
DAR-DIA-1a77c53a-22
0.189
DAR-DIA-1a77c53a-21
0.188
DAR-DIA-1a77c53a-18
0.185
JOH-MR_-42fa5481-8
0.185
JAR-KUA-8c13982c-14
0.183
MAR-TRE-7f7bb9f0-70
0.183
MAR-TRE-d0525fbf-12
0.183
DAR-DIA-1a77c53a-6
0.183
DAR-DIA-1a77c53a-5
0.183
ALP-POS-19e898d3-1
0.183
MAR-TRE-d0525fbf-89
0.182
MAR-TRE-8a25d817-9
0.182
MAR-TRE-d0525fbf-3
0.182
MAR-TRE-3724962b-29
0.182
DAR-DIA-1a77c53a-17
0.181
MAR-TRE-4b834d9a-23
0.181
MAR-TRE-04c86cea-25
0.180
MAR-TRE-d0525fbf-6
0.180
MAR-TRE-b77b7921-48
0.180
MAR-TRE-3e4e6814-2
0.180
MAR-TRE-74c6519b-77
0.180
RED-RED-10c9212c-30
0.180
MAR-TRE-f5c2d31c-55
0.180
MAT-POS-ea426761-59
0.180
DAR-DIA-1a77c53a-24
0.180
DAR-DIA-1a77c53a-1
0.179
ALP-POS-ced8ea4d-40
0.179
MAR-TRE-d0525fbf-8
0.179
ALP-POS-ced8ea4d-18
0.179
ALP-POS-ced8ea4d-19
0.178
TAN-UNK-0373ceaf-1
0.178
MAR-TRE-3e4e6814-21
0.178
JAG-UCB-c37fbdcd-1
0.178
DAR-DIA-1a77c53a-8
0.177
MAR-TRE-d0525fbf-68
0.177
MAR-TRE-9c797165-78
0.177
MAR-TRE-d0525fbf-9
0.176
MAT-POS-ea426761-71
0.176
MAR-TRE-b77b7921-68
0.176
MAR-TRE-3724962b-16
0.176
JUL-TUD-06b2044f-78
0.175
DAR-DIA-1a77c53a-2
0.175
JAG-UCB-c37fbdcd-2
0.175
DAR-DIA-1a77c53a-14
0.175
UNK-UNK-2ede4078-94
0.174
ALP-POS-e980f4ea-40
0.174
ALP-UNI-fe744232-2
0.174
ALP-UNI-ed5cdfd2-1
0.174
MAR-TRE-7f7bb9f0-3
0.174