Molecular Properties | |
SMILES: | CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC(C)(C)C#N)Cc2ccc(Cl)cc21 |
MW: | 512.13 |
Fraction sp3: | 0.32 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 112.39 |
cLogP: | 4.06 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Hetero_hetero
PET-UNK-757f8bc8-2
0.828
PET-UNK-757f8bc8-4
0.780
PET-UNK-757f8bc8-3
0.770
MAT-POS-89bd6af1-2
0.760
EDJ-MED-b1cef252-2
0.760
MAT-POS-83a7b0a0-2
0.760
PET-UNK-6da3dcd8-8
0.760
PET-UNK-9bf1291a-1
0.735
MIC-UNK-ea4eb352-2
0.735
ALP-POS-5290f14d-1
0.735
PET-UNK-757f8bc8-5
0.728
PET-UNK-88d26eaf-1
0.706
EDJ-MED-cf877e1d-2
0.706
PET-UNK-757f8bc8-9
0.701
PET-UNK-6da3dcd8-5
0.679
PET-UNK-9bf1291a-5
0.670
PET-UNK-9bf1291a-3
0.637
MAT-POS-89bd6af1-4
0.635
EDJ-MED-b1cef252-1
0.635
MAT-POS-83a7b0a0-1
0.635
PET-UNK-ad758083-1
0.615
EDJ-MED-e9a22d5d-2
0.613
PET-UNK-757f8bc8-6
0.613
PET-UNK-bcc8fd08-4
0.606
PET-UNK-c65ea24c-1
0.600
PET-UNK-0d6841fa-1
0.595
PET-UNK-6da3dcd8-18
0.593
PET-UNK-ad758083-2
0.593
EDJ-MED-670ad2ee-3
0.593
EDJ-MED-923a35c2-5
0.593
EDJ-MED-841e0cf0-3
0.593
PET-UNK-757f8bc8-10
0.591
PET-UNK-9b23ef84-8
0.589
EDJ-MED-670ad2ee-1
0.589
EDJ-MED-841e0cf0-1
0.589
MIC-UNK-ea4eb352-6
0.589
PET-UNK-757f8bc8-7
0.586
PET-UNK-c65ea24c-7
0.579
EDJ-MED-670ad2ee-2
0.577
MIC-UNK-ea4eb352-10
0.577
EDJ-MED-841e0cf0-2
0.577
PET-UNK-9b23ef84-4
0.575
PET-UNK-9b23ef84-12
0.575
PET-UNK-757f8bc8-11
0.574
PET-UNK-b566c0b0-8
0.571
PET-UNK-0d6841fa-2
0.569
PET-UNK-f4e47ebd-25
0.569
PET-UNK-f4e47ebd-24
0.569
FRA-DIA-6238d354-1
0.568
EDJ-MED-923a35c2-1
0.568
PET-UNK-03fd2068-9
0.562
PET-UNK-4d432d33-4
0.558
PET-UNK-4d432d33-8
0.558
MAT-POS-bf364d7a-5
0.557
PET-UNK-af70882d-1
0.557
MAT-POS-5cd9ea36-1
0.557
EDJ-MED-76744c27-1
0.557
MAT-POS-bf364d7a-6
0.557
EDJ-MED-82bd779b-1
0.557
PET-UNK-757f8bc8-8
0.554
MAT-POS-89bd6af1-1
0.552
ALP-POS-c56c1477-4
0.552
PET-UNK-9bf1291a-4
0.549
PET-UNK-757f8bc8-12
0.548
PET-UNK-1b92fa34-5
0.546
PET-UNK-b38839dc-22
0.544
PET-UNK-4d432d33-3
0.544
PET-UNK-4d432d33-7
0.544
PET-UNK-b566c0b0-9
0.543
PET-UNK-6da3dcd8-10
0.538
PET-UNK-5ad1c31a-3
0.534
PET-UNK-5ad1c31a-9
0.534
PET-UNK-6da3dcd8-15
0.533
BEN-DND-a02b439d-12
0.532
MIC-UNK-ea4eb352-3
0.532
MAT-POS-d8472c4f-3
0.532
PET-UNK-b38839dc-23
0.530
PET-UNK-f4e47ebd-26
0.530
PET-UNK-b38839dc-25
0.530
PET-UNK-6da3dcd8-9
0.529
PET-UNK-f4e47ebd-27
0.526
PET-UNK-c65ea24c-13
0.526
PET-UNK-022eab87-2
0.523
PET-UNK-6da3dcd8-2
0.523
PET-UNK-1abb40f2-2
0.523
PET-UNK-1abb40f2-4
0.523
PET-UNK-5ad1c31a-4
0.521
PET-UNK-5ad1c31a-10
0.521
MAT-POS-c7771779-2
0.518
MAT-POS-89e65850-1
0.518
PET-UNK-6da3dcd8-1
0.518
PET-UNK-c65ea24c-3
0.518
PET-UNK-9b23ef84-1
0.513
PET-UNK-6da3dcd8-4
0.513
EDJ-MED-015fb6b4-1
0.513
PET-UNK-b38839dc-26
0.513
MAR-UCB-6ab2ec87-3
0.509
PET-UNK-9bf1291a-2
0.509
PET-UNK-c65ea24c-2
0.509
PET-UNK-c65ea24c-6
0.504