Molecular Properties | |
SMILES: | C#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1 |
MW: | 505.12 |
Fraction sp3: | 0.33 |
HBA: | 4 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 70.58 |
cLogP: | 4.12 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
triple bond
Hetero_hetero
triple_bond
PET-UNK-94036022-9
1.000
MIK-ENA-5d9157e9-1
0.865
MIK-ENA-5d9157e9-2
0.865
ALP-POS-ecbed2ba-4
0.865
EDJ-MED-8bb691af-6
0.865
ALP-POS-ecbed2ba-8
0.828
ALP-POS-ecbed2ba-3
0.814
PET-UNK-94036022-3
0.814
PET-UNK-94036022-10
0.814
ALP-POS-ecbed2ba-15
0.812
EDJ-MED-4138fde9-7
0.804
ALP-POS-ecbed2ba-2
0.790
ALP-POS-ecbed2ba-6
0.782
EDJ-MED-5cd3920d-5
0.782
EDJ-MED-5cd3920d-6
0.782
VLA-UNK-61877630-10
0.782
ALP-POS-ecbed2ba-11
0.781
EDJ-MED-accc2c4d-3
0.778
ALP-POS-ecbed2ba-22
0.777
ALP-POS-ecbed2ba-1
0.775
EDJ-MED-accc2c4d-1
0.762
EDJ-MED-3707c4bc-2
0.760
EDJ-MED-3707c4bc-1
0.760
ALP-POS-ecbed2ba-5
0.748
EDJ-MED-4138fde9-8
0.745
ALP-POS-ecbed2ba-13
0.740
ALP-POS-133e7cd9-2
0.733
EDJ-MED-7587a9ee-3
0.732
LUO-POS-ed2cfb03-2
0.727
EDJ-MED-4138fde9-9
0.724
ALP-POS-ecbed2ba-20
0.717
PET-UNK-94036022-4
0.712
PET-UNK-94036022-11
0.712
EDJ-MED-b6c6ee2b-4
0.695
ALP-POS-ecbed2ba-18
0.692
EDJ-MED-accc2c4d-4
0.692
LUO-POS-ed2cfb03-1
0.683
ALP-POS-ecbed2ba-17
0.682
VLA-UNK-61877630-8
0.679
VLA-UNK-e334495f-2
0.679
ALP-POS-ecbed2ba-9
0.673
ALP-POS-ecbed2ba-19
0.673
EDJ-MED-accc2c4d-2
0.673
ALP-POS-ecbed2ba-16
0.664
MAT-POS-853c0ffa-13
0.664
ALP-POS-ecbed2ba-10
0.664
ALP-POS-c3a90b22-7
0.657
ALP-POS-ecbed2ba-21
0.655
MAT-POS-38eb6498-2
0.647
MAT-POS-853c0ffa-15
0.646
EDJ-MED-5cd3920d-2
0.640
MIK-ENA-60569a44-1
0.640
MIK-ENA-bb7b6957-1
0.640
EDJ-MED-b6c6ee2b-3
0.640
MAT-POS-853c0ffa-11
0.635
LUO-POS-e1dab717-19
0.635
MAT-POS-853c0ffa-5
0.631
MAT-POS-1d5ab790-1
0.631
MAT-POS-853c0ffa-21
0.631
PET-UNK-143b31ee-4
0.628
PET-UNK-143b31ee-1
0.628
MAT-POS-40ad851a-4
0.628
EDJ-MED-ee81482e-1
0.627
MAT-POS-853c0ffa-22
0.625
VLA-UNK-61877630-7
0.625
VLA-UNK-e334495f-1
0.625
EDJ-MED-5cd3920d-1
0.624
MAT-POS-853c0ffa-6
0.622
LUO-POS-868e8996-10
0.622
MAT-POS-1bed62cf-1
0.622
LUO-POS-868e8996-9
0.622
EDJ-MED-40e596c8-1
0.620
MAT-POS-853c0ffa-9
0.620
MIK-ENA-8063e9dc-1
0.620
LUO-POS-8484f2d3-1
0.620
MIK-ENA-7066949b-1
0.620
MAT-POS-38eb6498-1
0.620
LUO-POS-8484f2d3-2
0.620
EDJ-MED-7587a9ee-2
0.619
EDJ-MED-ee81482e-2
0.617
MAT-POS-1a788f51-1
0.613
VLA-UNK-3bd6fc51-1
0.613
PET-UNK-df7eb4e6-7
0.611
PET-UNK-df7eb4e6-3
0.611
EDJ-MED-ee81482e-4
0.610
MAT-POS-853c0ffa-20
0.609
MAT-POS-c7726e07-5
0.607
LUO-POS-868e8996-11
0.607
MAT-POS-c7726e07-6
0.607
LUO-POS-868e8996-12
0.607
EDJ-MED-8bb691af-4
0.607
ALP-POS-ecbed2ba-7
0.606
MAT-POS-576f7758-1
0.606
LUO-POS-e1dab717-1
0.606
MAT-POS-69786b79-1
0.606
MAT-POS-566864e2-4
0.606
MAT-POS-566864e2-3
0.606
MAT-POS-40ad851a-2
0.605
MAT-POS-1a788f51-2
0.603
EDJ-MED-468565e0-1
0.602