Molecular Properties | |
SMILES: | CN1CC(C#N)(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)C1 |
MW: | 535.14 |
Fraction sp3: | 0.37 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 97.61 |
cLogP: | 3.16 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Hetero_hetero
ALP-POS-ecbed2ba-4
0.869
EDJ-MED-8bb691af-6
0.869
MIK-ENA-5d9157e9-1
0.869
MIK-ENA-5d9157e9-2
0.869
ALP-POS-ecbed2ba-8
0.851
ALP-POS-ecbed2ba-15
0.835
ALP-POS-ecbed2ba-11
0.821
ALP-POS-ecbed2ba-2
0.813
PET-UNK-94036022-2
0.804
PET-UNK-94036022-9
0.804
ALP-POS-ecbed2ba-3
0.784
ALP-POS-ecbed2ba-22
0.783
PET-UNK-94036022-3
0.767
PET-UNK-94036022-10
0.767
EDJ-MED-accc2c4d-3
0.767
ALP-POS-ecbed2ba-1
0.764
ALP-POS-ecbed2ba-6
0.755
EDJ-MED-accc2c4d-1
0.752
ALP-POS-ecbed2ba-13
0.748
ALP-POS-133e7cd9-2
0.741
EDJ-MED-5cd3920d-5
0.738
EDJ-MED-5cd3920d-6
0.738
VLA-UNK-61877630-10
0.738
EDJ-MED-3707c4bc-1
0.733
EDJ-MED-3707c4bc-2
0.733
ALP-POS-ecbed2ba-5
0.722
EDJ-MED-7587a9ee-3
0.706
EDJ-MED-b6c6ee2b-4
0.704
EDJ-MED-4138fde9-8
0.704
LUO-POS-ed2cfb03-2
0.702
EDJ-MED-accc2c4d-4
0.701
LUO-POS-ed2cfb03-1
0.692
ALP-POS-ecbed2ba-17
0.691
VLA-UNK-61877630-8
0.688
VLA-UNK-e334495f-2
0.688
EDJ-MED-4138fde9-9
0.685
MAT-POS-853c0ffa-15
0.684
EDJ-MED-5cd3920d-2
0.678
ALP-POS-ecbed2ba-20
0.676
ALP-POS-ecbed2ba-16
0.673
MAT-POS-853c0ffa-13
0.673
ALP-POS-ecbed2ba-18
0.670
MAT-POS-38eb6498-2
0.669
ALP-POS-ecbed2ba-9
0.667
EDJ-MED-ee81482e-2
0.667
EDJ-MED-accc2c4d-2
0.667
ALP-POS-c3a90b22-7
0.667
MIK-ENA-bb7b6957-1
0.664
EDJ-MED-b6c6ee2b-3
0.664
MIK-ENA-60569a44-1
0.664
MAT-POS-853c0ffa-11
0.658
ALP-POS-ecbed2ba-19
0.652
LUO-POS-d1147590-1
0.650
ALP-POS-ecbed2ba-10
0.643
MIK-ENA-8063e9dc-1
0.642
LUO-POS-8484f2d3-1
0.642
LUO-POS-8484f2d3-2
0.642
MIK-ENA-7066949b-1
0.642
MAT-POS-853c0ffa-9
0.642
MAT-POS-38eb6498-1
0.642
MAT-POS-1d5ab790-1
0.640
MAT-POS-853c0ffa-5
0.640
PET-UNK-143b31ee-4
0.638
PET-UNK-143b31ee-1
0.638
MAT-POS-40ad851a-4
0.637
EDJ-MED-ee81482e-1
0.636
ALP-POS-ecbed2ba-21
0.635
VLA-UNK-61877630-7
0.635
VLA-UNK-e334495f-1
0.635
EDJ-MED-5cd3920d-1
0.633
MAT-POS-853c0ffa-6
0.632
PET-UNK-c6bcc80b-4
0.628
PET-UNK-c6bcc80b-11
0.628
MAT-POS-40ad851a-2
0.627
MAT-POS-1a788f51-2
0.626
MAT-POS-1a788f51-1
0.623
EDJ-MED-4138fde9-1
0.621
PET-UNK-df7eb4e6-3
0.621
MAT-POS-853c0ffa-22
0.621
PET-UNK-df7eb4e6-7
0.621
MAT-POS-40ad851a-3
0.619
EDJ-MED-ee81482e-4
0.619
MAT-POS-1bed62cf-1
0.617
LUO-POS-868e8996-9
0.617
LUO-POS-868e8996-10
0.617
MAT-POS-853c0ffa-21
0.612
EDJ-MED-468565e0-1
0.611
EDJ-MED-468565e0-5
0.611
MAT-POS-e75f6e44-11
0.607
LUO-POS-f7b1afe6-1
0.605
ALP-POS-01611061-2
0.605
EDJ-MED-ee81482e-3
0.605
MAT-POS-40ad851a-1
0.603
EDJ-MED-40e596c8-1
0.602
LUO-POS-e1dab717-15
0.602
MAT-POS-40ad851a-5
0.602
MAT-POS-1a788f51-3
0.602
LUO-POS-e1dab717-19
0.600
ALP-POS-ecbed2ba-14
0.600
EDJ-MED-7587a9ee-2
0.600