Molecular Properties | |
SMILES: | O=C(Nc1cncc2ccccc12)[C@@]1(OCC2CCCS2(=O)=O)CCOc2ccc(Cl)cc21 |
MW: | 486.1 |
Fraction sp3: | 0.33 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 94.59 |
cLogP: | 4.1 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MIC-UNK-5d22d78d-1
0.794
MIC-UNK-5d22d78d-4
0.780
PET-UNK-d9de6a0b-2
0.772
ED_-GRI-5b13fbe2-69
0.770
ED_-GRI-5b13fbe2-70
0.770
ED_-GRI-5b13fbe2-71
0.770
ED_-GRI-5b13fbe2-39
0.767
MIC-UNK-d58dbb53-3
0.762
PET-UNK-d9de6a0b-1
0.752
EDG-MED-4c68219f-6
0.737
PET-UNK-824b5c6a-1
0.735
ED_-GRI-5b13fbe2-13
0.726
ED_-GRI-5b13fbe2-72
0.720
EDG-MED-4c68219f-12
0.720
EDG-MED-4c68219f-10
0.720
MIC-UNK-ddc6ad53-1
0.720
RAL-THA-58fba2bc-2
0.720
RAL-THA-58fba2bc-4
0.720
PET-UNK-3bb57da2-3
0.713
PET-UNK-824b5c6a-2
0.713
PET-UNK-acd70dee-1
0.709
PET-UNK-3bb57da2-1
0.706
PET-UNK-49566573-1
0.702
CHO-MSK-5891c1ff-5
0.700
ED_-GRI-5b13fbe2-40
0.699
ED_-GRI-5b13fbe2-41
0.699
EDG-MED-4c68219f-16
0.699
ED_-GRI-5b13fbe2-68
0.699
PET-UNK-3bb57da2-4
0.698
ED_-GRI-5b13fbe2-50
0.697
PET-UNK-acd70dee-5
0.692
MIC-UNK-ddc6ad53-3
0.692
PET-UNK-5d7c542f-4
0.692
PET-UNK-0cc03aae-5
0.692
PET-UNK-3bb57da2-2
0.692
CHO-MSK-5891c1ff-8
0.692
ED_-GRI-5b13fbe2-22
0.691
ED_-GRI-5b13fbe2-20
0.691
ED_-GRI-5b13fbe2-21
0.691
CHO-MSK-5891c1ff-1
0.691
PET-UNK-acd70dee-4
0.689
ED_-GRI-5b13fbe2-43
0.686
PET-UNK-4880b143-1
0.686
ED_-GRI-5b13fbe2-30
0.686
ED_-GRI-5b13fbe2-42
0.686
PET-UNK-0cc03aae-1
0.686
MIC-UNK-5d22d78d-2
0.686
MIC-UNK-5d22d78d-3
0.686
PET-UNK-0cc03aae-3
0.682
CHO-MSK-5891c1ff-10
0.682
MIC-UNK-ddc6ad53-2
0.679
ED_-GRI-5b13fbe2-47
0.679
PET-UNK-e5587e5d-1
0.679
PET-UNK-29afea89-2
0.677
EDG-MED-0e5afe9d-3
0.677
EDJ-MED-d08626de-1
0.677
EDJ-MED-d08626de-2
0.677
PET-UNK-49566573-2
0.676
PET-UNK-acd70dee-3
0.673
PET-UNK-5d7c542f-3
0.673
EDJ-MED-28ec730d-4
0.667
ED_-GRI-5b13fbe2-33
0.667
EDG-MED-4c68219f-15
0.667
ED_-GRI-5b13fbe2-59
0.667
ED_-GRI-5b13fbe2-53
0.667
ED_-GRI-5b13fbe2-48
0.667
PET-UNK-acd70dee-2
0.667
PET-UNK-0cc03aae-2
0.667
ED_-GRI-5b13fbe2-29
0.667
EDG-MED-4c68219f-17
0.664
PET-UNK-83d689b6-3
0.661
MIC-UNK-d58dbb53-2
0.661
PET-UNK-824b5c6a-3
0.660
CHO-MSK-5891c1ff-2
0.658
ED_-GRI-5b13fbe2-57
0.655
CHO-MSK-5891c1ff-12
0.655
EDJ-MED-28ec730d-5
0.655
ED_-GRI-5b13fbe2-14
0.655
PET-UNK-5d7c542f-5
0.655
PET-UNK-acd70dee-6
0.655
PET-UNK-0cc03aae-4
0.655
ED_-GRI-5b13fbe2-25
0.655
PET-UNK-83d689b6-2
0.652
EDG-MED-4c68219f-18
0.649
ED_-GRI-5b13fbe2-8
0.649
EDG-MED-4c68219f-7
0.649
EDG-MED-4c68219f-8
0.649
CHO-MSK-5891c1ff-9
0.649
PET-UNK-83d689b6-4
0.649
CHO-MSK-5891c1ff-3
0.649
ED_-GRI-5b13fbe2-62
0.646
ED_-GRI-5b13fbe2-51
0.646
ED_-GRI-5b13fbe2-19
0.643
CHO-MSK-5891c1ff-11
0.643
PET-UNK-bcc8fd08-1
0.641
DAR-DIA-e7614d05-2
0.641
ALP-POS-93b3621f-1
0.641
DAR-DIA-e7614d05-3
0.641
DAR-DIA-e7614d05-1
0.641
ED_-GRI-5b13fbe2-11
0.640