Molecular Properties | |
SMILES: | C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CCOC)Cc2ccc(Cl)cc21 |
MW: | 483.1 |
Fraction sp3: | 0.25 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 88.6 |
cLogP: | 3.19 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
Hetero_hetero
triple_bond
PET-UNK-757f8bc8-12
0.770
PET-UNK-757f8bc8-10
0.767
PET-UNK-6da3dcd8-1
0.742
PET-UNK-757f8bc8-9
0.740
PET-UNK-6da3dcd8-9
0.740
PET-UNK-757f8bc8-3
0.725
PET-UNK-6da3dcd8-3
0.720
PET-UNK-757f8bc8-7
0.716
PET-UNK-6da3dcd8-6
0.645
PET-UNK-757f8bc8-4
0.595
PET-UNK-6da3dcd8-8
0.583
MAT-POS-83a7b0a0-2
0.583
EDJ-MED-b1cef252-2
0.583
MAT-POS-89bd6af1-2
0.583
PET-UNK-9bf1291a-1
0.579
MIC-UNK-ea4eb352-2
0.579
ALP-POS-5290f14d-1
0.579
PET-UNK-757f8bc8-2
0.579
PET-UNK-ad758083-1
0.577
PET-UNK-6da3dcd8-19
0.576
EDJ-MED-82bd779b-1
0.575
PET-UNK-757f8bc8-1
0.574
EDJ-MED-cf877e1d-2
0.573
PET-UNK-88d26eaf-1
0.573
PET-UNK-407a74a5-2
0.571
MAT-POS-89bd6af1-1
0.570
ALP-POS-c56c1477-4
0.570
PET-UNK-ad758083-2
0.570
PET-UNK-6da3dcd8-11
0.568
EDJ-MED-e9a22d5d-2
0.561
PET-UNK-757f8bc8-6
0.561
PET-UNK-757f8bc8-8
0.559
MAT-POS-4223bc15-4
0.553
PET-UNK-6da3dcd8-13
0.553
PET-UNK-757f8bc8-5
0.553
PET-UNK-0d6841fa-1
0.544
PET-UNK-6da3dcd8-10
0.543
PET-UNK-6da3dcd8-2
0.542
PET-UNK-407a74a5-4
0.541
PET-UNK-9bf1291a-3
0.537
PET-UNK-0d6841fa-2
0.534
PET-UNK-6da3dcd8-4
0.532
PET-UNK-9bf1291a-5
0.527
PET-UNK-bcc8fd08-4
0.526
PET-UNK-7955f415-2
0.526
PET-UNK-7955f415-4
0.526
JOH-UNI-e398da21-2
0.523
MIC-UNK-6e9f8a43-1
0.523
MAT-POS-83a7b0a0-1
0.523
EDJ-MED-b1cef252-1
0.523
MAT-POS-89bd6af1-4
0.523
PET-UNK-6da3dcd8-5
0.517
PET-UNK-9b23ef84-8
0.513
PET-UNK-fe71d26d-2
0.512
PET-UNK-fe71d26d-4
0.512
EDJ-MED-036ae2e9-11
0.504
PET-UNK-6da3dcd8-16
0.504
PET-UNK-9b23ef84-4
0.500
PET-UNK-0d6841fa-7
0.491
PET-UNK-af70882d-4
0.487
EDJ-MED-841e0cf0-2
0.487
EDJ-MED-670ad2ee-2
0.487
MIC-UNK-ea4eb352-10
0.487
PET-UNK-6da3dcd8-7
0.483
PET-UNK-0d6841fa-6
0.483
MAT-POS-64942dd0-4
0.482
PET-UNK-1b92fa34-5
0.482
MAT-POS-89bd6af1-3
0.482
MAT-UNK-28cf4d29-1
0.482
ALP-POS-e266d783-2
0.482
PET-UNK-29afea89-1
0.482
PET-UNK-407a74a5-1
0.478
PET-UNK-407a74a5-3
0.478
PET-UNK-9b23ef84-12
0.475
XIA-UNK-284f966f-1
0.471
PET-UNK-94036022-1
0.471
PET-UNK-94036022-8
0.471
EDJ-MED-670ad2ee-1
0.470
EDJ-MED-841e0cf0-1
0.470
MIC-UNK-ea4eb352-6
0.470
EDJ-MED-841e0cf0-3
0.462
EDJ-MED-670ad2ee-3
0.462
EDJ-MED-923a35c2-5
0.462
PET-UNK-b566c0b0-8
0.458
PET-UNK-4d432d33-3
0.458
PET-UNK-4d432d33-7
0.458
MAT-POS-4223bc15-28
0.458
MAT-POS-fb82b63d-2
0.455
LUO-POS-e3baa4d7-1
0.455
MAT-POS-c88128cb-3
0.455
PET-UNK-ad758083-4
0.455
MAT-POS-bf364d7a-7
0.452
MAT-POS-bf364d7a-8
0.452
EDJ-MED-76744c27-4
0.452
ALF-EVA-07677224-7
0.452
MAT-POS-dd1fff26-2
0.451
MAT-POS-5cd9ea36-9
0.451
MAT-POS-5cd9ea36-10
0.451
MAT-POS-dd1fff26-1
0.451
PET-UNK-5ad1c31a-4
0.451