Molecular Properties | |
SMILES: | COc1ccc2nc(-[n+]3ccc(OCC(F)(F)F)cc3CS)[nH]c2c1 |
MW: | 370.08 |
Fraction sp3: | 0.25 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 51.02 |
cLogP: | 3.22 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
quaternary nitrogen
Thiols
Filter74_thiol
thiols
thiol
thioles_(not_aromatic)
MAR-TRE-143fb005-22
0.735
MAR-TRE-143fb005-16
0.658
MAR-TRE-143fb005-4
0.651
MAR-TRE-143fb005-8
0.610
MAR-TRE-143fb005-10
0.598
MAR-TRE-143fb005-11
0.598
MAR-TRE-143fb005-23
0.519
MAR-TRE-143fb005-6
0.512
MAR-TRE-143fb005-30
0.506
MAR-TRE-143fb005-15
0.506
MAR-TRE-143fb005-27
0.506
MAR-TRE-143fb005-36
0.488
MAR-TRE-143fb005-3
0.474
MAR-TRE-143fb005-19
0.466
MAR-TRE-143fb005-7
0.457
MAR-TRE-143fb005-33
0.447
MAR-TRE-143fb005-18
0.418
MAR-TRE-143fb005-35
0.402
MAR-TRE-143fb005-2
0.400
MAR-TRE-143fb005-21
0.400
MAR-TRE-143fb005-14
0.387
MAR-TRE-143fb005-20
0.387
MAR-TRE-143fb005-17
0.376
MAR-TRE-143fb005-32
0.368
MAR-TRE-143fb005-9
0.343
MAR-TRE-143fb005-26
0.333
MAR-TRE-143fb005-5
0.333
MAR-TRE-143fb005-39
0.323
MAR-TRE-143fb005-29
0.315
MAR-TRE-143fb005-1
0.300
MAR-TRE-143fb005-31
0.293
MAR-TRE-143fb005-25
0.293
MAR-TRE-143fb005-38
0.291
MAR-TRE-143fb005-24
0.284
MAR-TRE-143fb005-37
0.283
MAR-TRE-143fb005-28
0.277
MAR-TRE-143fb005-13
0.262
MAR-TRE-143fb005-34
0.260
AMD-UAU-3d234461-1
0.231
MAT-POS-4e253971-3
0.215
ALP-POS-e980f4ea-19
0.213
MAR-UCB-195bc32d-15
0.213
MAR-TRE-87acfbcc-94
0.208
ALP-UNI-ed5cdfd2-1
0.207
MAT-POS-90fd5f68-23
0.205
MAT-POS-90fd5f68-5
0.204
MAR-TRE-14ce9fd6-77
0.200
BRU-THA-92256091-19
0.200
ALP-POS-ced8ea4d-19
0.198
ALP-POS-ced8ea4d-18
0.197
ALP-POS-e980f4ea-18
0.197
ALP-POS-02c6a514-37
0.197
ALP-POS-b0bc6a46-22
0.197
JOH-MSK-a63bdd1d-8
0.194
MAT-POS-590ac91e-38
0.193
DRA-CSI-3ab97369-10
0.191
BRU-THA-92256091-63
0.191
EDJ-MED-c8e7a002-2
0.190
RAL-MED-9a5eb9cb-1
0.190
MAT-POS-590ac91e-65
0.190
MAR-TRE-a3327163-71
0.189
MAR-TRE-c8530538-52
0.189
DRA-CSI-3ab97369-11
0.188
ALP-POS-19e898d3-2
0.187
DRA-CSI-3ab97369-9
0.186
ALP-POS-ddb41b15-9
0.186
JAG-UCB-c61058a9-37
0.185
MAR-TRE-92684b97-77
0.184
MAR-TRE-6c5ef77a-16
0.183
ALP-POS-02c6a514-25
0.183
KRI-MAR-d2e3ef86-13
0.182
BEN-DND-7e92b6ca-11
0.182
ALP-POS-e980f4ea-32
0.181
ALP-POS-e980f4ea-67
0.181
ALP-POS-e980f4ea-37
0.181
ALP-POS-e980f4ea-52
0.181
DRA-CSI-3ab97369-12
0.180
LYN-UNI-7bb260d6-1
0.180
TAN-UNK-0373ceaf-1
0.180
ALP-POS-e980f4ea-51
0.180
ALP-POS-e980f4ea-12
0.180
ARI-TAT-26e9d03d-2
0.179
LON-WEI-b8d98729-37
0.179
MAR-TRE-fd17a9b8-97
0.178
LON-WEI-b8d98729-27
0.178
DAR-DIA-eace69ff-35
0.178
MAR-TRE-9c797165-63
0.178
RAL-MED-9a5eb9cb-5
0.177
MAR-TRE-1c920f6f-94
0.176
JOH-MSK-a63bdd1d-7
0.176
LON-WEI-5e7d1b3e-68
0.175
LON-WEI-4d77710c-68
0.175
MAT-POS-ea426761-10
0.175
RAL-MED-9a5eb9cb-4
0.175
MAR-TRE-66ac689e-97
0.175
ALP-POS-19e898d3-1
0.175
MAR-TRE-4f781e27-9
0.174
MAR-LAB-ff9967db-12
0.174
JOH-MEM-5e386bbd-4
0.173
MAR-LAB-ff9967db-32
0.173