Molecular Properties | |
SMILES: | O=C(CCl)N1CCN(S(=O)(=O)C2=CC[SH]=N2)CC1 |
MW: | 311.02 |
Fraction sp3: | 0.67 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 70.05 |
cLogP: | -0.45 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
Activated double bonds (3)
Filter88_ene_sulfone
thiols
thiol
Hetero_hetero
LON-WEI-8f408cad-3
PEI-IMP-ca0b2813-2
0.571
MAK-UNK-d4768348-1
0.544
MAR-TRE-6a44bbf2-21
0.536
MAK-UNK-7c9d1431-9
0.536
AAR-POS-d2a4d1df-44
0.526
KAY-MCD-d0fe5261-1
0.517
SAD-SAT-3a925b8b-9
0.517
MAR-LAB-efb042c5-5
0.517
MAR-TRE-6a44bbf2-58
0.517
AAR-POS-d2a4d1df-27
0.517
MAR-TRE-6a44bbf2-68
0.517
MAR-TRE-6a44bbf2-78
0.508
MAK-UNK-7c9d1431-13
0.508
MAK-UNK-d4768348-5
0.508
SAD-SAT-bc31ec01-5
0.500
MAK-UNK-d4768348-3
0.500
MAK-UNK-7c9d1431-22
0.492
PEI-IMP-ca0b2813-1
0.492
MAK-UNK-7c9d1431-17
0.492
MAK-UNK-c74072e5-8
0.492
MAK-UNK-7c9d1431-6
0.492
MAT-POS-ee51dedd-2
0.492
SAD-SAT-3a925b8b-2
0.492
SAD-SAT-3a925b8b-7
0.484
MAK-UNK-d4768348-8
0.483
SAD-SAT-3a925b8b-3
0.483
MAK-UNK-d4768348-2
0.483
MAK-UNK-d4768348-7
0.475
LON-WEI-8f408cad-4
0.475
AAR-POS-d2a4d1df-23
0.475
MAR-TRE-6a44bbf2-18
0.475
MAK-UNK-7c9d1431-8
0.468
MAR-TRE-6a44bbf2-26
0.468
AAR-POS-d2a4d1df-22
0.467
LON-WEI-8f408cad-3
0.467
MAR-TRE-6a44bbf2-52
0.467
AAR-POS-0daf6b7e-15
0.467
TAT-ENA-80bfd3e5-43
0.462
MAK-UNK-7c9d1431-11
0.462
MAR-TRE-6a44bbf2-65
0.462
MAK-UNK-7c9d1431-19
0.462
MAK-UNK-7c9d1431-10
0.460
SAD-SAT-bc31ec01-4
0.460
MAR-TRE-6a44bbf2-32
0.460
ABB-MCD-f8003a30-1
0.460
NIM-UNI-05f93fcc-1
0.459
AAR-POS-d2a4d1df-32
0.459
MAK-UNK-7c9d1431-12
0.459
SAD-SAT-3a925b8b-6
0.459
MAR-TRE-6a44bbf2-4
0.459
LON-WEI-8f408cad-2
0.459
MAR-TRE-6a44bbf2-24
0.452
AAR-POS-d2a4d1df-34
0.444
MAR-TRE-6a44bbf2-8
0.444
MAR-TRE-6a44bbf2-45
0.441
MAK-UNK-7c9d1431-30
0.441
MAK-UNK-d4768348-9
0.439
WAR-XCH-79d12f6e-6
0.431
MAR-TRE-6a44bbf2-13
0.431
AAR-POS-d2a4d1df-36
0.431
AAR-POS-0daf6b7e-3
0.431
NIM-UNI-310206f0-71
0.431
NIM-UNI-310206f0-69
0.429
TAT-ENA-80bfd3e5-25
0.426
MAK-UNK-7c9d1431-3
0.426
PEI-IMP-ca0b2813-3
0.426
IND-SYN-6c8299e8-2
0.426
MAK-UNK-7c9d1431-4
0.426
NIM-UNI-05f93fcc-13
0.423
MAR-TRE-6a44bbf2-49
0.420
MAR-TRE-6a44bbf2-31
0.420
NIM-UNI-05f93fcc-11
0.420
MAK-UNK-7c9d1431-5
0.420
MAK-UNK-7c9d1431-7
0.420
MAR-TRE-6a44bbf2-7
0.418
AAR-POS-d2a4d1df-37
0.418
NIM-UNI-310206f0-67
0.417
MAR-TRE-6a44bbf2-38
0.414
MAK-UNK-7c9d1431-1
0.414
NIM-UNI-05f93fcc-2
0.414
NIM-UNI-05f93fcc-14
0.408
BEN-DND-76ad4ac9-14
0.406
NIM-UNI-05f93fcc-6
0.405
MAR-TRE-6a44bbf2-36
0.403
MAK-UNK-7c9d1431-2
0.403
SWA-SYN-6423ea73-5
0.400
SAD-SAT-1b030f84-9
0.400
SWA-SYN-d2e6fa14-5
0.400
NIM-UNI-05f93fcc-7
0.397
SAD-SAT-bc31ec01-8
0.394
NIM-UNI-05f93fcc-17
0.392
BEN-DND-76ad4ac9-13
0.391
BEN-DND-76ad4ac9-12
0.391
MAR-TRE-6a44bbf2-28
0.391
MAK-UNK-7c9d1431-23
0.391
SWA-SYN-6423ea73-2
0.388
SWA-SYN-d2e6fa14-2
0.388
SWA-SYN-d2e6fa14-6
0.388
SWA-SYN-6423ea73-6
0.388
PEI-IMP-ca0b2813-4
0.387