Molecular Properties | |
SMILES: | CCNC1=NC2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12 |
MW: | 548.14 |
Fraction sp3: | 0.33 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 118.76 |
cLogP: | 3.54 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Hetero_hetero
MAT-POS-c2d406ed-3
LUO-POS-eaf50f21-2
0.843
LUO-POS-b5068a05-1
0.820
LUO-POS-b5068a05-2
0.818
LUO-POS-eaf50f21-3
0.812
LUO-POS-eaf50f21-1
0.757
EDG-MED-b6bce001-2
0.750
LUO-POS-eaf50f21-4
0.730
EDG-MED-00af8776-1
0.617
EDG-MED-0c930815-1
0.617
EDG-MED-b6bce001-1
0.617
EDJ-MED-cbbe2dbb-1
0.615
MIC-UNK-7b6fe9e8-1
0.615
MIC-UNK-eb20c3e1-3
0.612
MAT-POS-c2d406ed-4
0.607
MAT-POS-1bed62cf-1
0.600
LUO-POS-868e8996-9
0.600
LUO-POS-868e8996-10
0.600
MIC-UNK-7b6fe9e8-2
0.598
MAT-POS-c2d406ed-2
0.598
PET-UNK-94036022-13
0.595
PET-UNK-94036022-6
0.595
MAT-POS-c2d406ed-1
0.595
MIK-ENA-f156d06e-1
0.595
PET-UNK-143b31ee-1
0.593
PET-UNK-143b31ee-4
0.593
EDJ-MED-8bb691af-6
0.592
ALP-POS-ecbed2ba-4
0.592
MIK-ENA-5d9157e9-1
0.592
MIK-ENA-5d9157e9-2
0.592
MIK-ENA-be04d1d4-1
0.585
MIK-ENA-e143773d-1
0.585
MIK-ENA-edcfce18-1
0.585
MIK-ENA-0547b12c-1
0.585
MAT-POS-50a80394-2
0.585
MAT-POS-c2d406ed-3
0.581
PET-UNK-143b31ee-2
0.581
PET-UNK-143b31ee-5
0.581
PET-UNK-143b31ee-3
0.576
PET-UNK-143b31ee-6
0.576
ALP-POS-01611061-2
0.575
LUO-POS-f7b1afe6-1
0.575
MIC-UNK-7b6fe9e8-3
0.571
ALP-POS-01611061-1
0.569
MAT-POS-50a80394-8
0.569
LUO-POS-f7b1afe6-2
0.569
EDJ-MED-a12e3a20-1
0.566
EDJ-MED-7e491f08-1
0.566
ALP-POS-133e7cd9-2
0.565
MAT-POS-50a80394-3
0.563
MAT-POS-b3212acf-1
0.563
ALP-POS-01611061-3
0.561
MIK-ENA-99706bb8-1
0.560
MIK-ENA-17e27e9c-1
0.560
MIK-ENA-623fe2a6-1
0.560
MIK-ENA-2c0ad173-1
0.560
ALP-POS-ecbed2ba-15
0.560
MAT-POS-50a80394-1
0.560
MIC-UNK-c85ea37c-3
0.557
ALP-POS-ecbed2ba-8
0.556
LUO-POS-e1dab717-16
0.556
MAT-POS-b3212acf-2
0.556
MIC-UNK-257d841f-1
0.556
LUO-POS-5857a86a-1
0.551
LUO-POS-e1dab717-15
0.548
MIC-UNK-c85ea37c-2
0.547
LUO-POS-5857a86a-2
0.544
EDJ-MED-8bb691af-5
0.544
EDJ-MED-8bb691af-2
0.537
EDJ-MED-4138fde9-7
0.531
MIC-UNK-257d841f-2
0.531
ALP-POS-ecbed2ba-11
0.531
ALP-POS-ecbed2ba-2
0.527
PET-UNK-94036022-11
0.520
PET-UNK-94036022-4
0.520
JOH-MSK-949975c8-1
0.514
PET-UNK-94036022-9
0.508
EDJ-MED-b6c6ee2b-4
0.508
PET-UNK-94036022-2
0.508
MIC-UNK-c85ea37c-1
0.507
JOH-MSK-ccc6e4c0-1
0.504
MAT-POS-89bd6af1-1
0.496
ALP-POS-c56c1477-4
0.496
ALP-POS-c3a90b22-7
0.492
VLA-UNK-61877630-8
0.489
VLA-UNK-e334495f-2
0.489
EDJ-MED-5cd3920d-2
0.485
ALP-POS-ecbed2ba-13
0.485
MAT-POS-38eb6498-2
0.482
MAT-POS-853c0ffa-11
0.481
VLA-UNK-61877630-7
0.481
VLA-UNK-e334495f-1
0.481
EDJ-MED-accc2c4d-3
0.480
ALP-POS-ecbed2ba-3
0.480
MAT-POS-853c0ffa-13
0.477
ALP-POS-ecbed2ba-22
0.477
PET-UNK-6da3dcd8-9
0.477
MIK-ENA-60569a44-1
0.474
EDJ-MED-cbbe2dbb-2
0.474
MIK-ENA-bb7b6957-1
0.474
EDJ-MED-b6c6ee2b-3
0.474