Molecular Properties | |
SMILES: | C[C@H]1CN(c2cncc3ccccc23)C(=O)[C@@]12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12 |
MW: | 520.13 |
Fraction sp3: | 0.37 |
HBA: | 5 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 94.37 |
cLogP: | 4.26 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Hetero_hetero
MIK-ENA-99706bb8-1
1.000
MIK-ENA-17e27e9c-1
1.000
MIK-ENA-623fe2a6-1
1.000
MIK-ENA-2c0ad173-1
1.000
MAT-POS-b3212acf-1
0.776
MAT-POS-50a80394-3
0.776
MAT-POS-50a80394-2
0.774
MIK-ENA-be04d1d4-1
0.774
MIK-ENA-e143773d-1
0.774
MIK-ENA-edcfce18-1
0.774
MIK-ENA-0547b12c-1
0.774
MAT-POS-b3212acf-2
0.766
MIC-UNK-257d841f-1
0.766
MIC-UNK-257d841f-2
0.730
MIC-UNK-c85ea37c-3
0.713
MIC-UNK-c85ea37c-1
0.692
MIC-UNK-c85ea37c-2
0.667
ALP-POS-01611061-2
0.655
LUO-POS-f7b1afe6-1
0.655
MIC-UNK-eb20c3e1-3
0.649
MAT-POS-50a80394-8
0.646
ALP-POS-01611061-1
0.646
LUO-POS-f7b1afe6-2
0.646
EDJ-MED-7e491f08-1
0.643
ALP-POS-ecbed2ba-4
0.643
MIK-ENA-5d9157e9-1
0.643
EDJ-MED-8bb691af-6
0.643
MIK-ENA-5d9157e9-2
0.643
EDJ-MED-a12e3a20-1
0.643
ALP-POS-01611061-3
0.637
EDJ-MED-8bb691af-5
0.632
ALP-POS-133e7cd9-2
0.626
PET-UNK-94036022-6
0.617
PET-UNK-94036022-13
0.617
MAT-POS-50a80394-4
0.604
ALP-POS-ecbed2ba-8
0.603
EDG-MED-00af8776-1
0.598
EDG-MED-0c930815-1
0.598
EDG-MED-b6bce001-1
0.598
EDJ-MED-cbbe2dbb-1
0.597
MIC-UNK-7b6fe9e8-1
0.597
LUO-POS-eaf50f21-1
0.593
LUO-POS-e1dab717-15
0.593
ALP-POS-ecbed2ba-15
0.593
MIC-UNK-7b6fe9e8-2
0.593
MAT-POS-c2d406ed-2
0.593
LUO-POS-e1dab717-16
0.588
EDG-MED-b6bce001-2
0.588
LUO-POS-eaf50f21-4
0.587
ALP-POS-ecbed2ba-11
0.587
LUO-POS-b5068a05-1
0.585
LUO-POS-5857a86a-1
0.583
MAT-POS-1bed62cf-1
0.581
LUO-POS-868e8996-9
0.581
LUO-POS-868e8996-10
0.581
VLA-UNK-61877630-9
0.576
LUO-POS-5857a86a-2
0.576
VLA-UNK-e334495f-3
0.576
MIK-ENA-f156d06e-1
0.576
MAT-POS-c2d406ed-1
0.576
EDJ-MED-4138fde9-7
0.575
MAT-POS-c2d406ed-4
0.575
PET-UNK-143b31ee-1
0.575
PET-UNK-143b31ee-4
0.575
LUO-POS-eaf50f21-2
0.574
VLA-UNK-e334495f-4
0.571
ALP-POS-ecbed2ba-2
0.569
EDJ-MED-8bb691af-2
0.569
MIC-UNK-7b6fe9e8-3
0.566
PET-UNK-143b31ee-5
0.562
MAT-POS-c2d406ed-3
0.562
PET-UNK-143b31ee-2
0.562
LUO-POS-eaf50f21-5
0.560
PET-UNK-143b31ee-6
0.557
PET-UNK-143b31ee-3
0.557
LUO-POS-b5068a05-2
0.556
LUO-POS-eaf50f21-3
0.556
PET-UNK-94036022-2
0.551
PET-UNK-94036022-9
0.551
VLA-UNK-e334495f-2
0.541
VLA-UNK-61877630-8
0.541
EDJ-MED-b6c6ee2b-4
0.538
EDJ-MED-accc2c4d-3
0.534
VLA-UNK-61877630-7
0.533
VLA-UNK-e334495f-1
0.533
MAT-POS-853c0ffa-13
0.528
EDJ-MED-accc2c4d-1
0.525
ALP-POS-ecbed2ba-3
0.521
ALP-POS-c3a90b22-7
0.521
EDJ-MED-ee81482e-2
0.519
JOH-MSK-949975c8-1
0.519
ALP-POS-ecbed2ba-22
0.516
EDJ-MED-ee81482e-1
0.515
ALP-POS-ecbed2ba-13
0.512
EDJ-MED-5cd3920d-2
0.512
EDJ-MED-b6c6ee2b-3
0.512
MIK-ENA-60569a44-1
0.512
MIK-ENA-bb7b6957-1
0.512
MIK-ENA-8063e9dc-1
0.511
LUO-POS-8484f2d3-2
0.511