Molecular Properties | |
SMILES: | CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21 |
MW: | 510.11 |
Fraction sp3: | 0.32 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 112.39 |
cLogP: | 3.82 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Hetero_hetero
EDJ-MED-b1cef252-2
1.000
MAT-POS-89bd6af1-2
1.000
MAT-POS-83a7b0a0-2
1.000
PET-UNK-6da3dcd8-18
0.783
PET-UNK-757f8bc8-3
0.780
PET-UNK-757f8bc8-1
0.760
PET-UNK-757f8bc8-4
0.755
MIC-UNK-ea4eb352-2
0.745
PET-UNK-9bf1291a-1
0.745
ALP-POS-5290f14d-1
0.745
PET-UNK-757f8bc8-2
0.733
MAT-POS-89bd6af1-1
0.724
ALP-POS-c56c1477-4
0.724
PET-UNK-6da3dcd8-10
0.708
EDJ-MED-cf877e1d-2
0.699
PET-UNK-88d26eaf-1
0.699
PET-UNK-6da3dcd8-9
0.694
PET-UNK-6da3dcd8-5
0.673
PET-UNK-9bf1291a-5
0.663
PET-UNK-ad758083-1
0.639
PET-UNK-9bf1291a-3
0.631
EDJ-MED-b1cef252-1
0.629
MAT-POS-89bd6af1-4
0.629
MAT-POS-83a7b0a0-1
0.629
EDJ-MED-e9a22d5d-2
0.622
PET-UNK-0d6841fa-1
0.618
PET-UNK-bcc8fd08-4
0.615
PET-UNK-c65ea24c-1
0.609
EDJ-MED-841e0cf0-3
0.602
EDJ-MED-923a35c2-5
0.602
EDJ-MED-670ad2ee-3
0.602
PET-UNK-ad758083-2
0.602
PET-UNK-757f8bc8-7
0.595
EDJ-MED-82bd779b-1
0.593
EDJ-MED-841e0cf0-2
0.586
EDJ-MED-670ad2ee-2
0.586
MIC-UNK-ea4eb352-10
0.586
PET-UNK-9b23ef84-4
0.584
EDJ-MED-841e0cf0-1
0.583
EDJ-MED-670ad2ee-1
0.583
MIC-UNK-ea4eb352-6
0.583
PET-UNK-757f8bc8-11
0.583
PET-UNK-f4e47ebd-25
0.578
PET-UNK-f4e47ebd-24
0.578
PET-UNK-0d6841fa-2
0.578
FRA-DIA-6238d354-1
0.577
EDJ-MED-923a35c2-1
0.577
PET-UNK-c65ea24c-7
0.574
PET-UNK-03fd2068-9
0.571
PET-UNK-9b23ef84-12
0.570
PET-UNK-9b23ef84-8
0.570
PET-UNK-b566c0b0-8
0.566
MAT-POS-dc2604c4-1
0.565
MAT-POS-e194df51-1
0.565
MAT-POS-e194df51-2
0.565
PET-UNK-757f8bc8-5
0.557
PET-UNK-6da3dcd8-20
0.555
PET-UNK-b38839dc-23
0.553
PET-UNK-b38839dc-22
0.553
PET-UNK-4d432d33-4
0.553
PET-UNK-4d432d33-8
0.553
PET-UNK-fe71d26d-3
0.549
PET-UNK-fe71d26d-1
0.549
PET-UNK-757f8bc8-8
0.549
PET-UNK-1abb40f2-2
0.545
PET-UNK-1abb40f2-4
0.545
PET-UNK-9bf1291a-4
0.544
PET-UNK-5ad1c31a-3
0.543
PET-UNK-5ad1c31a-9
0.543
PET-UNK-1b92fa34-5
0.541
PET-UNK-6da3dcd8-19
0.541
PET-UNK-f4e47ebd-26
0.539
PET-UNK-4d432d33-3
0.539
PET-UNK-4d432d33-7
0.539
PET-UNK-757f8bc8-6
0.538
PET-UNK-b566c0b0-9
0.538
MAT-POS-4223bc15-12
0.538
PET-UNK-757f8bc8-9
0.538
PET-UNK-f4e47ebd-27
0.535
PET-UNK-757f8bc8-10
0.533
PET-UNK-022eab87-2
0.533
PET-UNK-5ad1c31a-4
0.530
PET-UNK-5ad1c31a-10
0.530
PET-UNK-757f8bc8-12
0.530
EDJ-MED-036ae2e9-12
0.530
MAT-POS-5cd9ea36-5
0.529
PET-UNK-fe71d26d-2
0.529
PET-UNK-fe71d26d-4
0.529
PET-UNK-6da3dcd8-15
0.528
PET-UNK-b38839dc-25
0.525
PET-UNK-c65ea24c-13
0.522
PET-UNK-b38839dc-26
0.521
PET-UNK-6da3dcd8-2
0.518
PET-UNK-c65ea24c-2
0.518
ALP-POS-07e1ed01-2
0.516
MAT-POS-bf364d7a-10
0.516
MAT-POS-5cd9ea36-6
0.516
MAT-POS-bf364d7a-9
0.516
PET-UNK-c65ea24c-3
0.513
PET-UNK-c65ea24c-6
0.513