Molecular Properties | |
SMILES: | C=CS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21 |
MW: | 472.09 |
Fraction sp3: | 0.22 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 94.59 |
cLogP: | 4.08 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Activated double bonds (3)
Filter10_Terminal_vinyl
Filter88_ene_sulfone
Long aliphatic chain
PET-UNK-5d7c542f-4
0.833
PET-UNK-4880b143-1
0.825
PET-UNK-5d7c542f-3
0.808
ED_-GRI-5b13fbe2-72
0.792
RAL-THA-58fba2bc-4
0.792
EDG-MED-4c68219f-10
0.773
PET-UNK-824b5c6a-2
0.765
PET-UNK-3bb57da2-3
0.765
ED_-GRI-5b13fbe2-30
0.752
EDG-MED-4c68219f-16
0.750
PET-UNK-0cc03aae-3
0.748
PET-UNK-0cc03aae-5
0.743
MIC-UNK-ddc6ad53-3
0.743
PET-UNK-3bb57da2-1
0.740
PET-UNK-49566573-1
0.735
PET-UNK-0cc03aae-1
0.735
PET-UNK-824b5c6a-1
0.735
PET-UNK-0cc03aae-4
0.733
PET-UNK-0cc03aae-2
0.731
PET-UNK-e5587e5d-1
0.728
MIC-UNK-ddc6ad53-2
0.728
PET-UNK-3bb57da2-2
0.725
EDG-MED-4c68219f-6
0.720
RAL-THA-58fba2bc-2
0.720
MIC-UNK-ddc6ad53-1
0.720
EDG-MED-4c68219f-12
0.720
ED_-GRI-5b13fbe2-40
0.716
ED_-GRI-5b13fbe2-41
0.716
ED_-GRI-5b13fbe2-59
0.714
ED_-GRI-5b13fbe2-29
0.714
ED_-GRI-5b13fbe2-33
0.714
ED_-GRI-5b13fbe2-48
0.714
PET-UNK-3bb57da2-4
0.714
PET-UNK-83d689b6-3
0.708
PET-UNK-49566573-2
0.708
MIC-UNK-5d22d78d-1
0.706
MIC-UNK-5d22d78d-2
0.702
CHO-MSK-5891c1ff-12
0.701
EDJ-MED-28ec730d-5
0.701
ED_-GRI-5b13fbe2-25
0.701
ED_-GRI-5b13fbe2-68
0.699
CHO-MSK-5891c1ff-3
0.694
ED_-GRI-5b13fbe2-8
0.694
PET-UNK-83d689b6-4
0.694
PET-UNK-acd70dee-1
0.692
PET-UNK-acd70dee-5
0.692
ED_-GRI-5b13fbe2-19
0.688
ED_-GRI-5b13fbe2-43
0.686
ED_-GRI-5b13fbe2-71
0.686
MIC-UNK-5d22d78d-3
0.686
PET-UNK-d9de6a0b-1
0.686
ED_-GRI-5b13fbe2-42
0.686
ED_-GRI-5b13fbe2-69
0.686
ED_-GRI-5b13fbe2-70
0.686
PET-UNK-83d689b6-1
0.682
PET-UNK-83d689b6-2
0.682
ED_-GRI-5b13fbe2-47
0.679
MIC-UNK-5d22d78d-4
0.679
ED_-GRI-5b13fbe2-56
0.676
ED_-GRI-5b13fbe2-62
0.676
PET-UNK-acd70dee-3
0.673
PET-UNK-d9de6a0b-2
0.673
PET-UNK-acd70dee-4
0.673
PET-UNK-acd70dee-6
0.670
CHO-MSK-5891c1ff-5
0.670
ED_-GRI-5b13fbe2-11
0.670
ED_-GRI-5b13fbe2-15
0.670
EDG-MED-4c68219f-15
0.667
EDJ-MED-28ec730d-4
0.667
ED_-GRI-5b13fbe2-73
0.667
CHO-MSK-5891c1ff-10
0.667
ED_-GRI-5b13fbe2-53
0.667
PET-UNK-acd70dee-2
0.667
ED_-GRI-5b13fbe2-12
0.664
CHO-MSK-5891c1ff-6
0.664
ED_-GRI-5b13fbe2-1
0.664
ED_-GRI-5b13fbe2-13
0.664
EDG-MED-4c68219f-17
0.664
CHO-MSK-5891c1ff-9
0.664
CHO-MSK-5891c1ff-8
0.661
EDG-MED-0e5afe9d-3
0.660
PET-UNK-29afea89-2
0.660
EDJ-MED-d08626de-1
0.660
EDJ-MED-d08626de-2
0.660
ED_-GRI-5b13fbe2-34
0.658
ED_-GRI-5b13fbe2-39
0.655
ED_-GRI-5b13fbe2-57
0.655
MIC-UNK-d58dbb53-1
0.655
ED_-GRI-5b13fbe2-14
0.655
EDG-MED-4c68219f-8
0.649
EDG-MED-4c68219f-7
0.649
ED_-GRI-5b13fbe2-65
0.647
CHO-MSK-5891c1ff-11
0.643
CHO-MSK-5891c1ff-2
0.643
ED_-GRI-5b13fbe2-31
0.641
DAR-DIA-e7614d05-2
0.641
ALP-POS-93b3621f-1
0.641
DAR-DIA-e7614d05-3
0.641
PET-UNK-bcc8fd08-1
0.641
DAR-DIA-e7614d05-1
0.641