Molecular Properties | |
SMILES: | COc1cc(C)c[n+](-c2nc3ccc(OC(F)F)cc3[nH]2)c1CS |
MW: | 352.09 |
Fraction sp3: | 0.25 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 51.02 |
cLogP: | 3.19 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
quaternary nitrogen
Thiols
Filter74_thiol
thiols
thiol
thioles_(not_aromatic)
MAR-TRE-143fb005-33
0.757
MAR-TRE-143fb005-35
0.633
MAR-TRE-143fb005-38
0.622
MAR-TRE-143fb005-18
0.613
MAR-TRE-143fb005-34
0.592
MAR-TRE-143fb005-15
0.452
MAR-TRE-143fb005-27
0.452
MAR-TRE-143fb005-36
0.452
MAR-TRE-143fb005-23
0.447
MAR-TRE-143fb005-8
0.419
MAR-TRE-143fb005-10
0.409
MAR-TRE-143fb005-11
0.409
MAR-TRE-143fb005-22
0.405
MAR-TRE-143fb005-7
0.396
MAR-TRE-143fb005-39
0.379
MAR-TRE-143fb005-26
0.375
MAR-TRE-143fb005-5
0.375
MAR-TRE-143fb005-9
0.371
MAR-TRE-143fb005-12
0.368
MAR-TRE-143fb005-2
0.333
MAR-TRE-143fb005-29
0.330
MAR-TRE-143fb005-6
0.327
MAR-TRE-143fb005-37
0.326
MAR-TRE-143fb005-1
0.324
MAR-TRE-143fb005-31
0.322
MAR-TRE-143fb005-25
0.322
MAR-TRE-143fb005-21
0.321
MAR-TRE-143fb005-14
0.303
MAR-TRE-143fb005-20
0.303
MAR-TRE-143fb005-30
0.293
MAR-TRE-143fb005-3
0.284
MAR-TRE-143fb005-4
0.280
MAR-TRE-143fb005-17
0.280
MAR-TRE-143fb005-28
0.277
MAR-TRE-143fb005-13
0.275
MAR-TRE-143fb005-24
0.272
MAR-TRE-143fb005-19
0.252
MAR-TRE-143fb005-16
0.248
ALP-POS-e980f4ea-51
0.218
JOH-MSK-a63bdd1d-8
0.207
ALP-POS-e980f4ea-19
0.203
ALP-POS-e980f4ea-44
0.202
MAR-TRE-8a25d817-9
0.196
MAR-TRE-aca67d11-4
0.196
MAT-POS-590ac91e-38
0.193
MAT-POS-590ac91e-39
0.193
TAN-UNK-0373ceaf-1
0.192
AMD-UAU-3d234461-1
0.191
ALP-POS-e980f4ea-32
0.190
MAT-POS-4e253971-3
0.189
ALP-POS-e980f4ea-39
0.189
BEN-DND-0ac71396-2
0.189
ALP-POS-e980f4ea-48
0.188
ALP-POS-e980f4ea-18
0.188
MAR-TRE-14ce9fd6-77
0.188
MAT-POS-b5746674-133
0.188
BRU-THA-92256091-16
0.186
ALP-UNI-ed5cdfd2-1
0.186
ALP-POS-e980f4ea-50
0.185
MAR-TRE-4f781e27-9
0.185
ALE-EST-30179844-1
0.184
MAR-TRE-87acfbcc-94
0.184
CHO-MSK-6e55470f-13
0.183
WIL-UNI-d4749f31-44
0.183
MAT-POS-590ac91e-41
0.183
MAR-TRE-f5c2d31c-4
0.183
ALP-POS-e980f4ea-6
0.182
MAT-POS-b5746674-65
0.182
JAR-KUA-8c13982c-4
0.182
MAR-TRE-8190bb11-67
0.181
MAR-TRE-aca67d11-5
0.180
ALP-POS-e980f4ea-12
0.180
EDJ-MED-c8e7a002-2
0.179
ARI-TAT-26e9d03d-2
0.179
CHO-MSK-6e55470f-14
0.179
ALP-POS-b0bc6a46-25
0.178
ALP-POS-02c6a514-41
0.178
JAR-KUA-8c13982c-15
0.178
ALP-POS-e980f4ea-15
0.176
NIM-UNI-13494739-1
0.176
MAR-TRE-1c920f6f-94
0.176
MAT-POS-0c8fa4a7-2
0.176
ALP-POS-ced8ea4d-51
0.176
MAT-POS-b5746674-64
0.175
MAR-UCB-195bc32d-15
0.175
MAT-POS-b5746674-93
0.175
MAR-TRE-be9ff7d2-64
0.175
MAR-TRE-8190bb11-95
0.175
MAR-TRE-a78003aa-9
0.175
WAR-XCH-bdd24732-4
0.174
ALF-EVA-82cf4849-11
0.173
MAR-TRE-ebcc4ad6-21
0.173
BAR-COM-0f94fc3d-39
0.173
MAT-POS-590ac91e-40
0.172
BEN-DND-c852c98b-6
0.172
ALP-POS-e980f4ea-67
0.172
BRU-THA-92256091-19
0.172
ALP-POS-e980f4ea-52
0.172
BRU-THA-92256091-42
0.172
TAT-ENA-80bfd3e5-9
0.171