Molecular Properties | |
SMILES: | O=C(CCl)N1CCN(S(=O)(=O)C2=CN[SH]=C2)CC1 |
MW: | 311.02 |
Fraction sp3: | 0.56 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 69.72 |
cLogP: | -0.67 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
sulf_D2_nitrogen
Thiocarbonyl group
Activated double bonds (3)
Filter88_ene_sulfone
thiols
thiol
Hetero_hetero
Thiocarbonyl_group
LON-WEI-8f408cad-3
MAK-UNK-d4768348-1
0.589
SAD-SAT-3a925b8b-9
0.561
MAK-UNK-d4768348-8
0.525
MAK-UNK-d4768348-5
0.525
MAK-UNK-d4768348-3
0.517
MAK-UNK-d4768348-7
0.517
MAR-TRE-6a44bbf2-58
0.508
KAY-MCD-d0fe5261-1
0.508
DRR-IMP-dff87f5e-1
0.508
AAR-POS-0daf6b7e-15
0.508
MAK-UNK-7c9d1431-13
0.500
SAD-SAT-3a925b8b-7
0.500
MAR-TRE-6a44bbf2-78
0.500
DRR-IMP-dff87f5e-4
0.500
DRR-IMP-dff87f5e-3
0.492
AAR-POS-d2a4d1df-44
0.492
MAT-POS-ee51dedd-2
0.483
MAR-TRE-6a44bbf2-68
0.483
MAK-UNK-d4768348-4
0.483
MAR-LAB-efb042c5-5
0.483
DRR-IMP-db50bf6e-5
0.483
DRR-IMP-dff87f5e-7
0.483
AAR-POS-d2a4d1df-27
0.483
MAK-UNK-d4768348-9
0.477
MAR-TRE-6a44bbf2-21
0.475
MAK-UNK-7c9d1431-9
0.475
SAD-SAT-bc31ec01-5
0.467
MAK-UNK-c74072e5-8
0.460
MAK-UNK-7c9d1431-17
0.460
DRR-IMP-dff87f5e-6
0.460
DRR-IMP-dff87f5e-9
0.460
MAK-UNK-7c9d1431-6
0.460
PEI-IMP-ca0b2813-2
0.459
SAD-SAT-3a925b8b-2
0.459
LON-WEI-8f408cad-3
0.459
AAR-POS-d2a4d1df-22
0.459
MAR-TRE-6a44bbf2-52
0.459
MAK-UNK-7c9d1431-19
0.455
SAD-SAT-bc31ec01-4
0.453
AAR-POS-d2a4d1df-32
0.452
SAD-SAT-3a925b8b-3
0.452
SAD-SAT-3a925b8b-6
0.452
JAY-UNK-11f5bdbd-1
0.452
MAK-UNK-7c9d1431-12
0.452
NIM-UNI-05f93fcc-1
0.452
MAR-TRE-6a44bbf2-4
0.452
LON-WEI-8f408cad-2
0.452
SAD-SAT-bc31ec01-8
0.449
MAR-TRE-6a44bbf2-18
0.444
AAR-POS-d2a4d1df-23
0.444
BEN-DND-03406596-10
0.444
LON-WEI-8f408cad-4
0.444
MAK-UNK-7c9d1431-22
0.439
MAR-TRE-6a44bbf2-26
0.438
MAR-TRE-6a44bbf2-8
0.438
DRR-IMP-dff87f5e-5
0.438
PEI-IMP-ca0b2813-1
0.438
MAK-UNK-7c9d1431-8
0.438
AAR-POS-d2a4d1df-34
0.438
BEN-DND-03406596-8
0.433
DRR-IMP-dff87f5e-8
0.431
MAR-TRE-6a44bbf2-32
0.431
ABB-MCD-f8003a30-1
0.431
MAK-UNK-7c9d1431-10
0.431
BAP-BUY-55f8bcae-1
0.426
WAR-XCH-79d12f6e-6
0.424
AAR-POS-d2a4d1df-36
0.424
RHE-UNK-eb059eb9-1
0.424
AAR-POS-0daf6b7e-3
0.424
MAR-TRE-6a44bbf2-13
0.424
MAR-TRE-6a44bbf2-24
0.422
KAT-UNK-b2a0d5b1-1
0.418
MAR-TRE-6a44bbf2-45
0.414
MAK-UNK-7c9d1431-30
0.414
TAT-ENA-80bfd3e5-43
0.412
AAR-POS-d2a4d1df-37
0.412
MAR-TRE-6a44bbf2-65
0.412
MAK-UNK-7c9d1431-11
0.412
MAR-TRE-6a44bbf2-7
0.412
DRR-IMP-db50bf6e-4
0.406
NIM-UNI-310206f0-71
0.405
MAK-UNK-7c9d1431-4
0.400
PEI-IMP-ca0b2813-3
0.400
MAK-UNK-7c9d1431-3
0.400
IND-SYN-6c8299e8-2
0.400
TAT-ENA-80bfd3e5-25
0.400
DRR-IMP-dff87f5e-2
0.400
MAR-TRE-6a44bbf2-49
0.394
MAR-TRE-6a44bbf2-31
0.394
MAK-UNK-7c9d1431-5
0.394
MAK-UNK-7c9d1431-7
0.394
NIM-UNI-05f93fcc-11
0.394
NIM-UNI-310206f0-67
0.392
NIM-UNI-05f93fcc-5
0.392
SAD-SAT-1b030f84-9
0.391
PEI-IMP-668afc53-2
0.390
MAK-UNK-7c9d1431-1
0.389
MAR-TRE-6a44bbf2-38
0.389
NIM-UNI-05f93fcc-2
0.389
SAD-SAT-f2e2579e-3
0.387