Molecular Properties | |
SMILES: | COc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1C |
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-143fb005-26
0.763
MAR-TRE-143fb005-21
0.753
MAR-TRE-143fb005-1
0.747
MAR-TRE-143fb005-39
0.705
MAR-TRE-143fb005-15
0.653
MAR-TRE-143fb005-38
0.646
MAR-TRE-143fb005-6
0.630
MAR-TRE-143fb005-9
0.627
MAR-TRE-143fb005-25
0.571
MAR-TRE-143fb005-3
0.543
MAR-TRE-143fb005-4
0.527
MAR-TRE-143fb005-2
0.527
MAR-TRE-143fb005-10
0.511
MAR-TRE-143fb005-7
0.495
MAR-TRE-143fb005-27
0.476
MAR-TRE-143fb005-36
0.442
MAR-TRE-143fb005-17
0.429
MAR-TRE-143fb005-35
0.424
MAR-TRE-143fb005-13
0.419
MAR-TRE-143fb005-11
0.415
MAR-TRE-143fb005-31
0.407
MAR-TRE-143fb005-33
0.389
MAR-TRE-143fb005-22
0.379
MAR-TRE-143fb005-32
0.375
MAR-TRE-143fb005-23
0.374
MAR-TRE-143fb005-18
0.365
MAR-TRE-143fb005-20
0.365
MAR-TRE-143fb005-37
0.364
MAR-TRE-143fb005-28
0.351
MAR-TRE-143fb005-34
0.337
MAR-TRE-143fb005-12
0.333
MAR-TRE-143fb005-30
0.330
MAR-TRE-143fb005-8
0.327
MAR-TRE-143fb005-29
0.323
MAR-TRE-143fb005-19
0.284
MAR-TRE-143fb005-14
0.272
MAR-TRE-143fb005-16
0.267
MAR-TRE-143fb005-24
0.267
MAR-TRE-7f7bb9f0-73
0.221
MAR-TRE-3e4e6814-24
0.213
WIL-UNI-de614146-1
0.211
MAR-TRE-f5c2d31c-4
0.211
ALP-UNI-fe744232-2
0.207
MAR-TRE-d0525fbf-2
0.205
MAR-TRE-7f7bb9f0-1
0.203
MAR-TRE-d0525fbf-71
0.203
MAR-TRE-b77b7921-48
0.198
ALP-POS-95f71980-35
0.197
WIL-UNI-de614146-13
0.197
BRU-THA-92256091-19
0.197
MAR-TRE-d0525fbf-70
0.197
MAR-TRE-3e4e6814-21
0.197
NIM-UNI-36e12f95-3
0.196
ALP-POS-ced8ea4d-19
0.195
MAR-TRE-d0525fbf-37
0.195
JOH-MR_-42fa5481-8
0.194
MAR-TRE-d0525fbf-44
0.194
MAR-TRE-04c86cea-70
0.193
MAR-TRE-4b834d9a-23
0.190
NIM-UNI-0ea3b7bf-1
0.189
MAR-TRE-3e4e6814-2
0.189
MAR-TRE-3e4e6814-8
0.189
MAR-TRE-74c6519b-77
0.189
ALP-UNI-fe744232-26
0.188
MAR-TRE-04c86cea-33
0.187
MAR-TRE-d0525fbf-8
0.187
MAR-TRE-9c797165-76
0.187
JAG-UCB-c37fbdcd-1
0.186
ALP-POS-ced8ea4d-18
0.186
MAR-TRE-d0525fbf-68
0.185
MAR-TRE-d0525fbf-9
0.185
MAT-POS-ea426761-71
0.185
MAR-TRE-14ce9fd6-38
0.184
JUL-TUD-06b2044f-78
0.184
MAR-TRE-b77b7921-68
0.184
ALP-POS-02c6a514-37
0.184
ALP-POS-b0bc6a46-22
0.184
LON-WEI-5e7d1b3e-41
0.183
LON-WEI-4d77710c-41
0.183
JAG-UCB-c37fbdcd-2
0.183
WIL-UNI-354943b6-7
0.183
MAR-TRE-7f7bb9f0-3
0.182
MAR-TRE-74c6519b-45
0.182
JAR-KUA-8c13982c-14
0.182
MAR-TRE-7f7bb9f0-70
0.182
MAR-TRE-d0525fbf-12
0.182
MAT-POS-b5746674-93
0.182
ALP-POS-e980f4ea-19
0.181
MAR-TRE-6c5ef77a-55
0.181
BRU-THA-92256091-85
0.180
MAR-TRE-3724962b-29
0.180
MAR-TRE-d0525fbf-3
0.180
MAR-TRE-d0525fbf-89
0.180
MAR-TRE-74c6519b-19
0.180
MAR-TRE-fd17a9b8-12
0.180
MAR-TRE-8a25d817-9
0.180
BRU-THA-92256091-63
0.180
ALP-POS-ced8ea4d-50
0.180
BRU-THA-92256091-44
0.180
MAR-TRE-c8530538-14
0.179