Molecular Properties | |
SMILES: | [O-][S+](Cc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21 |
MW: | 391.02 |
Fraction sp3: | 0.21 |
HBA: | 3 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 45.18 |
cLogP: | 5.31 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
charged oxygen or sulfur atoms
Cations
Filter22_sulfonium_salt
quaternary
Tri_Pentavalent_S
MIC-UNK-5b1ead09-5
0.578
MIC-UNK-5b1ead09-1
0.495
ALP-POS-869ac754-1
0.429
RYA-UNI-6d7114fd-1
0.429
RAL-THA-05e671eb-2
0.429
DAR-DIA-6a508060-1
0.392
BEN-DND-d1eb1f41-18
0.379
BEN-DND-d1eb1f41-11
0.377
ALP-UNI-3735e77e-3
0.375
RAL-THA-05e671eb-11
0.375
ALP-POS-d91e0300-1
0.371
MAT-POS-a13804f0-2
0.371
MAT-POS-a13804f0-3
0.371
ALP-POS-fe871b40-9
0.371
RAL-THA-05e671eb-10
0.371
RAL-THA-05e671eb-9
0.358
BEN-DND-d1eb1f41-17
0.358
MIC-UNK-c66144cb-6
0.358
BEN-DND-d1eb1f41-13
0.351
DAR-DIA-6a49afbe-9
0.351
JOH-UNI-ea1df7a8-1
0.343
ROB-UNI-6ee2df8c-1
0.343
MIC-UNK-c66144cb-5
0.339
VLA-UCB-50c39ae8-1
0.330
VLA-UCB-05e51b3f-4
0.330
RAL-THA-05e671eb-3
0.330
RAL-THA-05e671eb-12
0.327
MIC-UNK-c66144cb-4
0.324
RAL-THA-05e671eb-28
0.324
DAR-DIA-6a49afbe-8
0.323
ALP-POS-6d96567b-2
0.323
ALP-UNI-44c99a80-3
0.322
VLA-UCB-05e51b3f-9
0.321
VLA-UCB-50c39ae8-6
0.321
VLA-UNK-56836b69-4
0.321
NIR-THE-5be8b355-1
0.320
ALP-POS-a0a4abd7-6
0.320
DAR-DIA-6a49afbe-1
0.320
ALP-UNI-44c99a80-2
0.319
MAT-POS-090737b9-1
0.319
JUL-TUD-06b2044f-69
0.319
VLA-UCB-05e51b3f-10
0.319
VLA-UCB-50c39ae8-7
0.319
DAR-DIA-6a49afbe-10
0.318
DAR-DIA-6a49afbe-4
0.318
MAT-POS-b3e365b9-1
0.318
VLA-UCB-1dbca3b4-15
0.318
MAT-POS-b3e365b9-2
0.318
MAT-POS-f7918075-1
0.318
DAR-DIA-5ff57136-19
0.317
DAR-DIA-6a49afbe-3
0.316
VLA-UCB-05e51b3f-7
0.315
VLA-UCB-50c39ae8-4
0.315
VLA-UNK-5c5a631c-3
0.313
DAR-DIA-6a49afbe-5
0.313
MAK-UNK-3875bbc8-2
0.312
WIL-UCB-7ba4ac3a-2
0.312
MIC-UNK-d36ab305-3
0.309
EDJ-MED-611d11e7-3
0.307
MAT-POS-96f51285-4
0.307
EDJ-MED-37aac4bd-1
0.306
MAT-POS-78e1d523-3
0.306
EDJ-MED-d08626de-3
0.306
MAT-POS-78e1d523-4
0.306
EDJ-MED-d08626de-4
0.306
EDJ-MED-d08626de-5
0.306
DAR-DIA-5ff57136-9
0.306
MAT-POS-9db1e783-3
0.306
RAL-THA-05e671eb-13
0.306
JOH-UNI-6e27fddc-8
0.305
JOH-UNI-6e27fddc-9
0.305
MAT-POS-932d1078-4
0.304
MAT-POS-932d1078-5
0.304
EDJ-MED-37aac4bd-2
0.304
DAR-DIA-5ff57136-18
0.304
ALP-POS-a0a4abd7-7
0.303
ALP-UNI-3735e77e-2
0.303
RAL-THA-05e671eb-16
0.303
RAL-THA-05e671eb-15
0.303
ALP-POS-a0a4abd7-9
0.302
DAR-DIA-5ff57136-13
0.302
VLA-UNK-4b5c0188-1
0.302
DAR-DIA-6a49afbe-2
0.301
PET-UNK-064639eb-3
0.301
PET-UNK-064639eb-6
0.301
RAL-THA-05e671eb-29
0.300
DAR-DIA-6a49afbe-11
0.300
EDJ-MED-e4b030d8-8
0.300
FRA-DIA-b66f7109-3
0.300
DAR-DIA-5ff57136-11
0.299
NAU-LAT-a5c7d7cb-4
0.297
VLA-UNK-56836b69-2
0.297
MAT-POS-96f51285-5
0.297
ALF-EVA-5b152d2f-4
0.297
MAT-POS-ec6d90b7-7
0.297
MAT-POS-173a45da-1
0.297
EDJ-MED-611d11e7-6
0.297
DAR-DIA-6a49afbe-7
0.297
VLA-UCB-34f3ed0c-19
0.297
VLA-UCB-34f3ed0c-1
0.297