Molecule Details
| Molecular Properties | |
| SMILES: | COc1ccc2cncc(N3CC[C@@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1 |
| MW: | 536.13 |
| Fraction sp3: | 0.37 |
| HBA: | 6 |
| HBD: | 0 |
| Rotatable Bonds: | 5 |
| TPSA: | 103.6 |
| cLogP: | 4.02 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
Hetero_hetero
EDJ-MED-b6c6ee2b-3
1.000
MIK-ENA-60569a44-1
1.000
MAT-POS-1a788f51-2
0.829
EDJ-MED-5cd3920d-1
0.826
EDJ-MED-b6c6ee2b-4
0.816
EDJ-MED-ee81482e-2
0.812
EDJ-MED-ee81482e-1
0.811
MAT-POS-1a788f51-1
0.811
EDJ-MED-4138fde9-1
0.805
LUO-POS-8484f2d3-2
0.798
MAT-POS-853c0ffa-9
0.798
LUO-POS-8484f2d3-1
0.798
MIK-ENA-7066949b-1
0.798
MIK-ENA-8063e9dc-1
0.798
MAT-POS-38eb6498-1
0.798
MAT-POS-40ad851a-4
0.791
LUO-POS-d1147590-1
0.791
MAT-POS-40ad851a-3
0.784
MAT-POS-40ad851a-2
0.778
MAT-POS-853c0ffa-13
0.778
MAT-POS-1a788f51-3
0.778
EDJ-MED-468565e0-1
0.776
EDJ-MED-468565e0-5
0.776
MAT-POS-1a788f51-4
0.771
EDJ-MED-ee81482e-4
0.769
EDJ-MED-5cd3920d-2
0.766
EDJ-MED-ee81482e-3
0.765
MAT-POS-40ad851a-5
0.763
MAT-POS-40ad851a-1
0.760
MAT-POS-853c0ffa-11
0.759
EDJ-MED-468565e0-2
0.758
EDJ-MED-468565e0-4
0.756
ALP-POS-ecbed2ba-4
0.741
MIK-ENA-5d9157e9-1
0.741
MIK-ENA-5d9157e9-2
0.741
EDJ-MED-8bb691af-6
0.741
MAT-POS-38eb6498-2
0.739
EDJ-MED-468565e0-3
0.738
EDJ-MED-4138fde9-2
0.738
ALP-POS-ecbed2ba-8
0.696
EDJ-MED-ee81482e-5
0.689
ALP-POS-ecbed2ba-15
0.684
MAT-POS-853c0ffa-15
0.681
PET-UNK-c6bcc80b-4
0.681
PET-UNK-c6bcc80b-11
0.681
MAT-POS-853c0ffa-10
0.672
ALP-POS-ecbed2ba-2
0.669
MAT-POS-853c0ffa-19
0.669
EDJ-MED-4138fde9-7
0.664
ALP-POS-ecbed2ba-11
0.661
PET-UNK-df7eb4e6-3
0.661
PET-UNK-df7eb4e6-7
0.661
MAT-POS-853c0ffa-6
0.658
MAT-POS-853c0ffa-5
0.652
MAT-POS-1d5ab790-1
0.652
MAT-POS-853c0ffa-14
0.650
PET-UNK-94036022-2
0.640
PET-UNK-94036022-9
0.640
MAT-POS-853c0ffa-21
0.638
ALP-POS-133e7cd9-2
0.632
LUO-POS-e1dab717-5
0.632
EDJ-MED-b6c6ee2b-2
0.629
MAT-POS-853c0ffa-12
0.628
MAT-POS-853c0ffa-20
0.617
ALP-POS-ecbed2ba-6
0.615
EDJ-MED-accc2c4d-1
0.612
ALP-POS-ecbed2ba-3
0.609
PET-UNK-143b31ee-4
0.608
PET-UNK-143b31ee-1
0.608
EDJ-MED-705e09b8-2
0.602
ALP-POS-ecbed2ba-22
0.600
EDJ-MED-accc2c4d-3
0.595
PET-UNK-94036022-3
0.595
PET-UNK-94036022-10
0.595
VLA-UNK-61877630-8
0.587
VLA-UNK-e334495f-2
0.587
ALP-POS-ecbed2ba-1
0.583
ALP-POS-ecbed2ba-13
0.583
EDJ-MED-3707c4bc-1
0.581
EDJ-MED-5cd3920d-5
0.575
EDJ-MED-5cd3920d-6
0.575
VLA-UNK-61877630-10
0.575
EDJ-MED-3707c4bc-2
0.568
LUO-POS-868e8996-10
0.562
MAT-POS-1bed62cf-1
0.562
LUO-POS-868e8996-9
0.562
MAT-POS-853c0ffa-16
0.560
MAT-POS-853c0ffa-8
0.557
MAT-POS-853c0ffa-22
0.553
ALP-POS-ecbed2ba-5
0.549
EDJ-MED-4138fde9-8
0.545
MAT-POS-853c0ffa-7
0.545
EDJ-MED-accc2c4d-4
0.542
MAT-POS-853c0ffa-18
0.541
ALP-POS-c3a90b22-7
0.541
ALP-POS-ecbed2ba-21
0.540
VLA-UNK-61877630-7
0.540
VLA-UNK-e334495f-1
0.540
EDJ-MED-7587a9ee-3
0.539
LUO-POS-ed2cfb03-2
0.538