Molecule Details
| Molecular Properties | |
| SMILES: | N#CC1(CS(=O)(=O)N2Cc3ccc(F)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1 |
| MW: | 464.13 |
| Fraction sp3: | 0.29 |
| HBA: | 5 |
| HBD: | 1 |
| Rotatable Bonds: | 5 |
| TPSA: | 103.16 |
| cLogP: | 3.55 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
Hetero_hetero
BRU-THA-4b053743-1
1.000
MAT-POS-dc2604c4-1
0.794
MAT-POS-e194df51-1
0.794
MAT-POS-e194df51-2
0.794
MAT-POS-4223bc15-12
0.752
MAT-POS-5cd9ea36-5
0.738
ALP-POS-c56c1477-2
0.733
MAT-POS-5cd9ea36-6
0.717
MAT-POS-bf364d7a-9
0.717
MAT-POS-bf364d7a-10
0.717
MAT-POS-5cd9ea36-7
0.710
MAT-POS-bf364d7a-11
0.710
MAT-POS-bf364d7a-12
0.710
JOH-SUS-07b743f6-3
0.709
MAT-POS-dc2604c4-3
0.695
MAT-POS-777f5926-3
0.695
MAT-POS-777f5926-4
0.695
ALP-POS-07e1ed01-1
0.695
PET-UNK-2337ec19-1
0.692
PET-UNK-2337ec19-3
0.692
PET-UNK-94036022-8
0.689
PET-UNK-94036022-1
0.689
XIA-UNK-284f966f-1
0.689
ALP-POS-07e1ed01-2
0.689
MAT-POS-b4d6b7fc-9
0.676
MAT-POS-81ae2990-9
0.676
EDJ-MED-be9e6f63-2
0.670
EDJ-MED-7889e8da-2
0.670
PET-UNK-2337ec19-2
0.660
PET-UNK-2337ec19-4
0.660
JOH-SUS-07b743f6-6
0.657
JOH-SUS-07b743f6-1
0.654
JOH-SUS-07b743f6-2
0.648
MAT-POS-5cd9ea36-9
0.648
PET-UNK-615ad708-5
0.644
PET-UNK-ff046148-1
0.644
PET-UNK-615ad708-2
0.644
ALP-POS-6f6ae286-4
0.636
XIA-UNK-c8ef6831-1
0.636
ALP-POS-395d3f9b-1
0.636
MAT-POS-5cd9ea36-8
0.633
MAT-POS-5cd9ea36-10
0.632
MAT-POS-dd1fff26-1
0.632
MAT-POS-dd1fff26-2
0.632
EDJ-MED-be9e6f63-4
0.629
EDJ-MED-7889e8da-4
0.629
MAT-POS-dc2604c4-2
0.618
EDJ-MED-76744c27-4
0.615
MAT-POS-bf364d7a-7
0.615
MAT-POS-bf364d7a-8
0.615
ALF-EVA-07677224-7
0.615
BRU-THA-d60fe444-1
0.612
MAT-POS-5cd9ea36-24
0.610
MAT-POS-4223bc15-6
0.608
ALF-EVA-07677224-9
0.600
EDJ-MED-4fff0a85-3
0.595
MAT-POS-bf364d7a-1
0.595
MAT-POS-81ae2990-8
0.595
MAT-POS-bf364d7a-2
0.595
EDJ-MED-be9e6f63-3
0.593
EDJ-MED-378a25ea-25
0.593
MAT-POS-c7726e07-7
0.593
MAT-POS-c7726e07-8
0.593
MAT-POS-dc2604c4-4
0.593
EDJ-MED-76744c27-6
0.593
EDJ-MED-378a25ea-9
0.589
EDJ-MED-378a25ea-12
0.589
EDJ-MED-7889e8da-6
0.589
PET-UNK-af70882d-4
0.589
EDJ-MED-4fff0a85-2
0.587
MAT-POS-5cd9ea36-11
0.587
MAT-POS-22373164-4
0.586
MAT-POS-4223bc15-5
0.585
EDJ-MED-378a25ea-10
0.584
EDJ-MED-378a25ea-11
0.584
PET-UNK-af70882d-2
0.583
PET-UNK-19e211a9-5
0.583
MAT-POS-22373164-2
0.583
JOH-UNI-2440d4f3-4
0.582
PET-UNK-af70882d-1
0.582
MAT-POS-bf364d7a-5
0.582
MAT-POS-5cd9ea36-1
0.582
EDJ-MED-76744c27-1
0.582
MAT-POS-bf364d7a-6
0.582
EDJ-MED-76744c27-3
0.579
EDJ-MED-be9e6f63-1
0.579
PET-UNK-de87a406-1
0.578
EDJ-MED-378a25ea-2
0.578
MAT-POS-78ab8081-4
0.578
MAT-POS-5cd9ea36-12
0.577
PET-UNK-af70882d-3
0.574
EDJ-MED-76744c27-5
0.574
EDJ-MED-7f6e5b75-1
0.574
MAT-POS-78ab8081-6
0.574
PET-UNK-19e211a9-9
0.574
PET-UNK-19e211a9-10
0.574
EDJ-MED-378a25ea-26
0.574
MAT-POS-e36d57d9-1
0.574
MAT-POS-2e8b2191-9
0.574
EDJ-MED-378a25ea-1
0.574