Molecular Properties | |
SMILES: | CO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Oc2ccc(Cl)cc21 |
MW: | 418.04 |
Fraction sp3: | 0.16 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 94.59 |
cLogP: | 3.09 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Sulfonic acid
Sulfonic acid esters
S/PO3 groups
aromatic Sulfonic ester
sulphates
PET-UNK-c0891748-9
1.000
PET-UNK-022eab87-2
0.693
MAR-UCB-6ab2ec87-3
0.674
EDJ-MED-d08626de-2
0.670
EDJ-MED-d08626de-1
0.670
PET-UNK-29afea89-2
0.670
EDG-MED-0e5afe9d-3
0.670
PET-UNK-1b92fa34-5
0.645
PET-UNK-c0891748-5
0.638
PET-UNK-c0891748-11
0.638
PET-UNK-1abb40f2-2
0.615
PET-UNK-1abb40f2-4
0.615
PET-UNK-1abb40f2-3
0.611
PET-UNK-1abb40f2-1
0.611
EDJ-MED-211392e3-1
0.604
MIC-UNK-ea4eb352-1
0.604
DAR-DIA-e7614d05-2
0.582
ALP-POS-93b3621f-1
0.582
DAR-DIA-e7614d05-3
0.582
DAR-DIA-e7614d05-1
0.582
PET-UNK-824b5c6a-1
0.576
PET-UNK-3bb57da2-3
0.574
MIC-UNK-ea4eb352-4
0.573
PET-UNK-1b92fa34-7
0.570
PET-UNK-bcc8fd08-1
0.566
PET-UNK-5ad1c31a-3
0.562
PET-UNK-5ad1c31a-9
0.562
MAT-POS-89e65850-1
0.561
MAT-POS-c7771779-2
0.561
PET-UNK-9bf1291a-3
0.561
PET-UNK-9bf1291a-1
0.560
MIC-UNK-ea4eb352-2
0.560
ALP-POS-5290f14d-1
0.560
PET-UNK-10c83c8b-1
0.560
PET-UNK-824b5c6a-2
0.559
PET-UNK-824b5c6a-3
0.554
PET-UNK-0d6841fa-7
0.553
EDJ-MED-cf877e1d-2
0.553
PET-UNK-88d26eaf-1
0.553
PET-UNK-3bb57da2-1
0.553
MIC-UNK-54748b58-2
0.552
PET-UNK-c0891748-1
0.551
PET-UNK-c0891748-7
0.551
ALP-POS-fe871b40-7
0.551
VLA-UNK-a5257d84-1
0.551
EDJ-MED-37aac4bd-5
0.551
ED_-GRI-5b13fbe2-72
0.549
RAL-THA-58fba2bc-2
0.549
EDG-MED-4c68219f-10
0.549
EDG-MED-4c68219f-12
0.549
EDG-MED-4c68219f-6
0.549
RAL-THA-58fba2bc-4
0.549
MIC-UNK-ddc6ad53-1
0.549
EDG-MED-4c68219f-16
0.548
ED_-GRI-5b13fbe2-68
0.548
PET-UNK-5ad1c31a-4
0.547
PET-UNK-5ad1c31a-10
0.547
MAT-POS-89e65850-2
0.545
MIC-UNK-ea4eb352-3
0.545
MAT-POS-d8472c4f-3
0.545
MAT-POS-83a7b0a0-1
0.545
EDJ-MED-b1cef252-1
0.545
MAT-POS-89bd6af1-4
0.545
EDJ-MED-28ec730d-3
0.543
PET-UNK-ad758083-5
0.543
PET-UNK-acd70dee-1
0.543
PET-UNK-3bb57da2-2
0.543
PET-UNK-d9de6a0b-2
0.542
MAT-POS-78e1d523-3
0.541
EDJ-MED-d08626de-3
0.541
MAT-POS-78e1d523-4
0.541
EDJ-MED-d08626de-4
0.541
EDJ-MED-d08626de-5
0.541
EDJ-MED-37aac4bd-1
0.541
MAT-POS-f9802937-1
0.540
ALP-POS-f1807566-3
0.540
MIC-UNK-5d22d78d-1
0.538
PET-UNK-757f8bc8-3
0.538
MIC-UNK-5d22d78d-2
0.538
PET-UNK-0cc03aae-1
0.538
PET-UNK-4880b143-1
0.538
PET-UNK-49566573-1
0.538
PET-UNK-81b485b5-15
0.535
ALP-POS-fe871b40-11
0.535
PET-UNK-81b485b5-1
0.535
MAT-POS-993cdc78-2
0.535
MAT-POS-993cdc78-1
0.535
PET-UNK-9bf1291a-5
0.534
ED_-GRI-5b13fbe2-41
0.533
ED_-GRI-5b13fbe2-40
0.533
PET-UNK-757f8bc8-4
0.533
PET-UNK-e5587e5d-1
0.533
PET-UNK-9b23ef84-4
0.533
PET-UNK-9b23ef84-8
0.533
PET-UNK-9b23ef84-12
0.533
MIC-UNK-d58dbb53-2
0.532
PET-UNK-b78139fa-16
0.531
PET-UNK-0cc03aae-5
0.528
PET-UNK-0d6841fa-6
0.528
PET-UNK-5d7c542f-4
0.528