Molecular Properties | |
SMILES: | C=C1C(=O)C2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12 |
MW: | 532.1 |
Fraction sp3: | 0.26 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 111.44 |
cLogP: | 3.7 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
beta-keto/anhydride
Ketones
Filter44_michael_acceptor2
Ketone
Dye 11
Hetero_hetero
PET-UNK-94036022-13
1.000
EDJ-MED-a12e3a20-1
0.670
MAT-POS-1bed62cf-1
0.664
LUO-POS-868e8996-9
0.664
LUO-POS-868e8996-10
0.664
MIK-ENA-f156d06e-1
0.643
MAT-POS-c2d406ed-1
0.643
MAT-POS-c2d406ed-4
0.640
PET-UNK-143b31ee-2
0.640
PET-UNK-143b31ee-1
0.640
PET-UNK-143b31ee-4
0.640
PET-UNK-143b31ee-5
0.640
MIC-UNK-eb20c3e1-3
0.632
MIC-UNK-7b6fe9e8-2
0.632
MAT-POS-c2d406ed-2
0.632
LUO-POS-eaf50f21-1
0.632
MAT-POS-c2d406ed-3
0.626
EDG-MED-b6bce001-2
0.626
EDJ-MED-cbbe2dbb-1
0.621
MIC-UNK-7b6fe9e8-1
0.621
PET-UNK-143b31ee-3
0.621
PET-UNK-143b31ee-6
0.621
MIK-ENA-99706bb8-1
0.617
MIK-ENA-17e27e9c-1
0.617
MIK-ENA-623fe2a6-1
0.617
MIK-ENA-2c0ad173-1
0.617
MAT-POS-50a80394-1
0.617
PET-UNK-94036022-7
0.615
PET-UNK-94036022-14
0.615
MIK-ENA-5d9157e9-1
0.611
EDJ-MED-8bb691af-6
0.611
MIK-ENA-5d9157e9-2
0.611
ALP-POS-ecbed2ba-4
0.611
LUO-POS-eaf50f21-2
0.610
LUO-POS-eaf50f21-4
0.610
LUO-POS-f7b1afe6-1
0.607
ALP-POS-01611061-2
0.607
LUO-POS-b5068a05-2
0.605
EDJ-MED-7e491f08-1
0.596
LUO-POS-b5068a05-1
0.595
LUO-POS-eaf50f21-5
0.595
EDJ-MED-8bb691af-2
0.593
ALP-POS-01611061-3
0.591
LUO-POS-eaf50f21-3
0.590
MIK-ENA-be04d1d4-1
0.590
MIK-ENA-e143773d-1
0.590
MIK-ENA-edcfce18-1
0.590
MIK-ENA-0547b12c-1
0.590
MAT-POS-50a80394-2
0.590
MAT-POS-50a80394-8
0.586
ALP-POS-01611061-1
0.586
LUO-POS-f7b1afe6-2
0.586
LUO-POS-5857a86a-2
0.586
EDG-MED-00af8776-1
0.581
EDG-MED-0c930815-1
0.581
EDG-MED-b6bce001-1
0.581
ALP-POS-133e7cd9-2
0.581
LUO-POS-e1dab717-15
0.576
MIC-UNK-7b6fe9e8-3
0.575
PET-UNK-94036022-4
0.574
PET-UNK-94036022-11
0.574
EDJ-MED-8bb691af-5
0.573
ALP-POS-ecbed2ba-8
0.573
MAT-POS-b3212acf-2
0.571
MIC-UNK-257d841f-1
0.571
LUO-POS-e1dab717-16
0.571
MIC-UNK-257d841f-2
0.570
MAT-POS-b3212acf-1
0.567
MAT-POS-50a80394-3
0.567
LUO-POS-5857a86a-1
0.567
ALP-POS-ecbed2ba-15
0.563
JOH-MSK-949975c8-1
0.562
MIC-UNK-c85ea37c-1
0.556
ALP-POS-ecbed2ba-11
0.545
ALP-POS-ecbed2ba-2
0.540
MIC-UNK-c85ea37c-3
0.535
EDJ-MED-b6c6ee2b-4
0.534
EDJ-MED-4138fde9-7
0.533
JOH-MSK-ccc6e4c0-1
0.529
PET-UNK-94036022-9
0.521
PET-UNK-94036022-2
0.521
PET-UNK-94036022-12
0.517
PET-UNK-94036022-5
0.517
VLA-UNK-61877630-8
0.512
VLA-UNK-e334495f-2
0.512
ALP-POS-c56c1477-4
0.508
MAT-POS-89bd6af1-1
0.508
PET-UNK-6da3dcd8-10
0.508
EDJ-MED-accc2c4d-3
0.504
VLA-UNK-61877630-7
0.504
VLA-UNK-e334495f-1
0.504
MIC-UNK-c85ea37c-2
0.504
MAT-POS-853c0ffa-13
0.500
PET-UNK-6da3dcd8-9
0.500
EDJ-MED-accc2c4d-1
0.496
PET-UNK-df7eb4e6-4
0.492
PET-UNK-df7eb4e6-8
0.492
ALP-POS-c3a90b22-7
0.492
ALP-POS-ecbed2ba-22
0.488
MAT-POS-853c0ffa-6
0.488