Molecular Properties | |
SMILES: | COc1cc[n+](-c2nc3ccc(-n4cccc4)cc3[nH]2)c(CS)c1 |
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-143fb005-3
0.728
MAR-TRE-143fb005-4
0.713
MAR-TRE-143fb005-22
0.662
MAR-TRE-143fb005-5
0.630
MAR-TRE-143fb005-26
0.630
MAR-TRE-143fb005-9
0.622
MAR-TRE-143fb005-39
0.617
MAR-TRE-143fb005-30
0.587
MAR-TRE-143fb005-38
0.565
MAR-TRE-143fb005-21
0.538
MAR-TRE-143fb005-2
0.538
MAR-TRE-143fb005-1
0.538
MAR-TRE-143fb005-12
0.512
MAR-TRE-143fb005-19
0.418
MAR-TRE-143fb005-15
0.402
MAR-TRE-143fb005-27
0.402
MAR-TRE-143fb005-36
0.402
MAR-TRE-143fb005-16
0.400
MAR-TRE-143fb005-23
0.398
MAR-TRE-143fb005-35
0.372
MAR-TRE-143fb005-10
0.365
MAR-TRE-143fb005-11
0.365
MAR-TRE-143fb005-8
0.361
MAR-TRE-143fb005-18
0.358
MAR-TRE-143fb005-7
0.354
MAR-TRE-143fb005-33
0.352
MAR-TRE-143fb005-32
0.327
MAR-TRE-143fb005-29
0.315
MAR-TRE-143fb005-25
0.308
MAR-TRE-143fb005-31
0.308
MAR-TRE-143fb005-37
0.297
MAR-TRE-143fb005-20
0.290
MAR-TRE-143fb005-14
0.277
MAR-TRE-143fb005-28
0.277
MAR-TRE-143fb005-34
0.274
MAR-TRE-143fb005-24
0.272
MAR-TRE-143fb005-17
0.267
MAR-TRE-143fb005-13
0.262
MAR-TRE-d0525fbf-2
0.218
MAR-TRE-7f7bb9f0-73
0.215
MAR-TRE-3e4e6814-24
0.206
MAR-TRE-67513f76-55
0.202
MAR-TRE-d0525fbf-8
0.200
ALP-POS-ced8ea4d-19
0.198
MAR-TRE-d0525fbf-37
0.198
ALP-POS-ced8ea4d-18
0.197
MAR-TRE-7f7bb9f0-1
0.197
MAR-TRE-d0525fbf-44
0.197
MAR-TRE-d0525fbf-71
0.197
MAR-TRE-7f7bb9f0-70
0.195
ALP-POS-e980f4ea-19
0.194
MAR-TRE-4b834d9a-23
0.193
AMD-UAU-3d234461-1
0.191
DAR-DIA-eace69ff-35
0.191
MAR-TRE-3e4e6814-21
0.190
MAR-TRE-d0525fbf-68
0.189
MAR-TRE-d0525fbf-9
0.188
MAR-TRE-fd17a9b8-97
0.188
MAR-UCB-195bc32d-15
0.188
ALP-POS-02c6a514-37
0.187
ALP-POS-b0bc6a46-22
0.187
ALP-UNI-ed5cdfd2-1
0.186
MAR-TRE-7f7bb9f0-3
0.185
MAR-TRE-d0525fbf-12
0.185
MAR-TRE-6c5ef77a-55
0.184
MAR-TRE-74c6519b-19
0.183
MAR-TRE-d0525fbf-3
0.183
MAR-TRE-d0525fbf-89
0.183
MAR-UCB-195bc32d-23
0.183
MAR-LAB-ff9967db-32
0.183
ALP-POS-95f71980-35
0.182
ALP-POS-ced8ea4d-50
0.182
MAR-TRE-d0525fbf-6
0.182
MAR-TRE-3e4e6814-2
0.182
MAR-TRE-74c6519b-77
0.182
MAR-TRE-8a25d817-18
0.182
MAR-UCB-195bc32d-20
0.182
KRI-MAR-d2e3ef86-13
0.182
BEN-DND-7e92b6ca-11
0.182
MAR-TRE-3e4e6814-8
0.182
BRU-THA-92256091-19
0.181
DRA-CSI-3ab97369-10
0.181
ALP-POS-ced8ea4d-44
0.180
MAR-TRE-04c86cea-33
0.180
TAN-UNK-0373ceaf-1
0.180
MAR-TRE-d0525fbf-79
0.179
ARI-TAT-26e9d03d-2
0.179
ALP-POS-e980f4ea-18
0.179
ALP-POS-ced8ea4d-32
0.179
RAL-THA-05e671eb-14
0.178
MAR-TRE-c8530538-52
0.178
ALP-POS-19e898d3-2
0.177
ALP-POS-ddb41b15-9
0.176
ALP-POS-e980f4ea-50
0.176
ALP-POS-fc6c627f-2
0.176
MAR-TRE-2fd8122f-42
0.176
JOH-MSK-a63bdd1d-7
0.176
MAR-TRE-66ac689e-97
0.175
MAR-TRE-d3c2bf0e-32
0.175
ALP-POS-fc6c627f-1
0.175