Molecular Properties | |
SMILES: | CC[C@H]1CN(c2cncc3ccccc23)C(=O)[C@@]12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12 |
MW: | 534.15 |
Fraction sp3: | 0.39 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 5 |
TPSA: | 94.37 |
cLogP: | 4.65 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Hetero_hetero
MIK-ENA-e143773d-1
1.000
MIK-ENA-edcfce18-1
1.000
MIK-ENA-0547b12c-1
1.000
MAT-POS-50a80394-2
1.000
MIC-UNK-257d841f-2
0.829
MIC-UNK-c85ea37c-1
0.784
MIK-ENA-99706bb8-1
0.774
MIK-ENA-17e27e9c-1
0.774
MIK-ENA-623fe2a6-1
0.774
MIK-ENA-2c0ad173-1
0.774
MAT-POS-50a80394-1
0.774
MAT-POS-b3212acf-1
0.759
MAT-POS-50a80394-3
0.759
MAT-POS-b3212acf-2
0.750
MIC-UNK-257d841f-1
0.750
MIC-UNK-c85ea37c-3
0.713
MIC-UNK-c85ea37c-2
0.708
MIC-UNK-eb20c3e1-3
0.679
LUO-POS-f7b1afe6-1
0.655
ALP-POS-01611061-2
0.655
MAT-POS-50a80394-8
0.646
ALP-POS-01611061-1
0.646
LUO-POS-f7b1afe6-2
0.646
MIK-ENA-5d9157e9-1
0.643
EDJ-MED-8bb691af-6
0.643
MIK-ENA-5d9157e9-2
0.643
EDJ-MED-a12e3a20-1
0.643
EDJ-MED-7e491f08-1
0.643
ALP-POS-ecbed2ba-4
0.643
ALP-POS-01611061-3
0.637
ALP-POS-133e7cd9-2
0.626
MAT-POS-50a80394-5
0.618
EDJ-MED-8bb691af-5
0.617
ALP-POS-ecbed2ba-15
0.607
ALP-POS-ecbed2ba-8
0.603
LUO-POS-eaf50f21-1
0.593
LUO-POS-e1dab717-15
0.593
PET-UNK-94036022-6
0.590
PET-UNK-94036022-13
0.590
VLA-UNK-61877630-9
0.590
VLA-UNK-e334495f-3
0.590
EDG-MED-b6bce001-2
0.588
ALP-POS-ecbed2ba-11
0.587
LUO-POS-eaf50f21-2
0.587
LUO-POS-eaf50f21-4
0.587
LUO-POS-b5068a05-1
0.585
LUO-POS-eaf50f21-5
0.585
EDG-MED-00af8776-1
0.585
EDG-MED-0c930815-1
0.585
EDG-MED-b6bce001-1
0.585
EDJ-MED-cbbe2dbb-1
0.583
MIC-UNK-7b6fe9e8-1
0.583
MAT-POS-1bed62cf-1
0.581
LUO-POS-868e8996-9
0.581
LUO-POS-868e8996-10
0.581
MIC-UNK-7b6fe9e8-2
0.580
MAT-POS-c2d406ed-2
0.580
MIC-UNK-7b6fe9e8-3
0.579
MIK-ENA-f156d06e-1
0.576
MAT-POS-c2d406ed-1
0.576
LUO-POS-5857a86a-2
0.576
MAT-POS-c2d406ed-4
0.575
PET-UNK-143b31ee-2
0.575
PET-UNK-143b31ee-5
0.575
LUO-POS-e1dab717-16
0.575
EDJ-MED-4138fde9-7
0.575
VLA-UNK-e334495f-4
0.571
LUO-POS-5857a86a-1
0.570
ALP-POS-ecbed2ba-2
0.569
LUO-POS-b5068a05-2
0.569
EDJ-MED-8bb691af-2
0.569
LUO-POS-eaf50f21-3
0.568
MAT-POS-c2d406ed-3
0.562
PET-UNK-143b31ee-1
0.562
PET-UNK-143b31ee-4
0.562
PET-UNK-143b31ee-3
0.557
PET-UNK-143b31ee-6
0.557
PET-UNK-94036022-9
0.551
PET-UNK-94036022-2
0.551
VLA-UNK-61877630-7
0.545
VLA-UNK-e334495f-1
0.545
VLA-UNK-61877630-8
0.541
VLA-UNK-e334495f-2
0.541
EDJ-MED-accc2c4d-3
0.534
EDJ-MED-b6c6ee2b-4
0.525
ALP-POS-ecbed2ba-3
0.521
ALP-POS-c3a90b22-7
0.521
PET-UNK-6da3dcd8-9
0.516
ALP-POS-ecbed2ba-22
0.516
ALP-POS-c56c1477-4
0.512
MAT-POS-89bd6af1-1
0.512
EDJ-MED-accc2c4d-1
0.512
ALP-POS-ecbed2ba-13
0.512
PET-UNK-94036022-3
0.508
PET-UNK-94036022-10
0.508
EDJ-MED-3707c4bc-1
0.508
MAT-POS-38eb6498-2
0.508
EDJ-MED-ee81482e-2
0.508
JOH-MSK-949975c8-1
0.507
VLA-UNK-61877630-10
0.504