Molecular Properties | |
SMILES: | COc1cc[n+](-c2nc3ccc(OC)cc3[nH]2)c(CS)c1 |
MW: | 302.1 |
Fraction sp3: | 0.2 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 51.02 |
cLogP: | 2.29 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
quaternary nitrogen
Thiols
Filter74_thiol
thiols
thiol
thioles_(not_aromatic)
MAR-TRE-143fb005-12
0.735
MAR-TRE-143fb005-30
0.672
MAR-TRE-143fb005-6
0.662
MAR-TRE-143fb005-27
0.594
MAR-TRE-143fb005-15
0.594
MAR-TRE-143fb005-23
0.586
MAR-TRE-143fb005-36
0.571
MAR-TRE-143fb005-10
0.526
MAR-TRE-143fb005-11
0.526
MAR-TRE-143fb005-33
0.521
MAR-TRE-143fb005-8
0.519
MAR-TRE-143fb005-7
0.506
MAR-TRE-143fb005-3
0.471
MAR-TRE-143fb005-19
0.463
MAR-TRE-143fb005-4
0.453
MAR-TRE-143fb005-35
0.444
MAR-TRE-143fb005-18
0.444
MAR-TRE-143fb005-16
0.443
MAR-TRE-143fb005-32
0.405
MAR-TRE-143fb005-5
0.379
MAR-TRE-143fb005-26
0.379
MAR-TRE-143fb005-9
0.375
MAR-TRE-143fb005-39
0.368
MAR-TRE-143fb005-29
0.346
MAR-TRE-143fb005-31
0.338
MAR-TRE-143fb005-25
0.338
MAR-TRE-143fb005-21
0.333
MAR-TRE-143fb005-38
0.330
MAR-TRE-143fb005-37
0.325
MAR-TRE-143fb005-1
0.323
MAR-TRE-143fb005-2
0.320
MAR-TRE-143fb005-20
0.315
MAR-TRE-143fb005-17
0.303
MAR-TRE-143fb005-14
0.300
MAR-TRE-143fb005-28
0.300
MAR-TRE-143fb005-34
0.298
MAR-TRE-143fb005-24
0.293
MAR-TRE-143fb005-13
0.283
AMD-UAU-3d234461-1
0.250
MAT-POS-4e253971-3
0.247
MAR-UCB-195bc32d-15
0.244
ALP-UNI-ed5cdfd2-1
0.220
EDJ-MED-c8e7a002-2
0.215
MAR-TRE-87acfbcc-94
0.209
JOH-MSK-a63bdd1d-8
0.207
DAR-DIA-eace69ff-35
0.205
JOH-MSK-a63bdd1d-7
0.203
MAR-TRE-c8530538-52
0.200
JOH-MEM-5e386bbd-4
0.198
ALP-POS-19e898d3-2
0.196
MAR-UCB-195bc32d-23
0.195
MAR-TRE-8a25d817-18
0.193
MAT-POS-b5746674-65
0.193
MAR-UCB-195bc32d-20
0.193
ALP-POS-e980f4ea-19
0.193
TAN-UNK-0373ceaf-1
0.191
DRA-CSI-3ab97369-10
0.190
MAR-TRE-8a25d817-74
0.190
MAR-TRE-0fda4e82-41
0.189
MAR-TRE-9c797165-63
0.188
MAT-POS-b5746674-66
0.187
MAR-TRE-a78003aa-5
0.187
MAR-TRE-14ce9fd6-77
0.186
MAR-TRE-be9ff7d2-49
0.186
MAT-POS-0c8fa4a7-2
0.186
ALP-POS-ddb41b15-9
0.185
MAR-TRE-d3c2bf0e-19
0.185
MAK-UNK-3ae66343-1
0.183
ALP-POS-19e898d3-1
0.183
MAR-TRE-3e4e6814-24
0.182
MAR-UCB-195bc32d-21
0.182
MAR-UNI-9ca61fdc-1
0.182
JOH-MSK-35a8745a-1
0.182
ALE-ACE-2610ee4d-1
0.182
LIZ-THE-6efed59f-3
0.182
MAT-POS-590ac91e-38
0.181
MAT-POS-590ac91e-39
0.181
MAR-TRE-799db12b-87
0.181
MAR-TRE-92684b97-73
0.181
MAT-POS-b5746674-48
0.181
MAR-TRE-aca67d11-8
0.180
DRA-CSI-3ab97369-12
0.179
MAR-TRE-aca67d11-5
0.178
MAT-POS-590ac91e-65
0.178
MAR-TRE-67513f76-55
0.177
MAR-TRE-a9136c7b-78
0.177
MAR-TRE-a3327163-63
0.176
DAR-DIA-8e329c92-10
0.176
JOH-MSK-ec639444-3
0.176
MAR-TRE-fd17a9b8-97
0.176
DRA-CSI-3ab97369-11
0.176
MAR-TRE-fd17a9b8-57
0.176
ALP-POS-02c6a514-37
0.175
ALP-POS-b0bc6a46-22
0.175
MAR-TRE-85681e92-12
0.175
MAR-TRE-92684b97-92
0.175
DRA-CSI-3ab97369-9
0.174
MAR-TRE-14ce9fd6-38
0.174
MAR-TRE-3e4e6814-6
0.173
EDJ-MED-c8e7a002-3
0.173