Molecule Details
| Molecular Properties | |
| SMILES: | N#CC1(CS(=O)(=O)N2Cc3ncc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1 |
| MW: | 481.1 |
| Fraction sp3: | 0.3 |
| HBA: | 6 |
| HBD: | 1 |
| Rotatable Bonds: | 5 |
| TPSA: | 116.05 |
| cLogP: | 3.45 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
Hetero_hetero
PET-UNK-2337ec19-4
1.000
MAT-POS-e194df51-1
0.712
MAT-POS-dc2604c4-1
0.712
MAT-POS-e194df51-2
0.712
PET-UNK-2337ec19-1
0.698
PET-UNK-2337ec19-3
0.698
MAT-POS-4223bc15-12
0.676
MAT-POS-5cd9ea36-5
0.664
BRU-THA-4b053743-1
0.660
ALP-POS-c56c1477-1
0.660
ALP-POS-c56c1477-2
0.657
MAT-POS-5cd9ea36-6
0.646
MAT-POS-bf364d7a-9
0.646
MAT-POS-bf364d7a-10
0.646
MAT-POS-bf364d7a-12
0.640
MAT-POS-5cd9ea36-7
0.640
MAT-POS-bf364d7a-11
0.640
JOH-SUS-07b743f6-3
0.636
MAT-POS-dc2604c4-3
0.625
MAT-POS-777f5926-3
0.625
MAT-POS-777f5926-4
0.625
ALP-POS-07e1ed01-1
0.625
ALP-POS-07e1ed01-2
0.619
PET-UNK-94036022-1
0.618
XIA-UNK-284f966f-1
0.618
PET-UNK-94036022-8
0.618
MAT-POS-2e8b2191-6
0.598
JOH-SUS-07b743f6-6
0.589
ALP-POS-c56c1477-3
0.584
PET-UNK-615ad708-2
0.577
PET-UNK-ff046148-1
0.577
PET-UNK-615ad708-5
0.577
JOH-SUS-07b743f6-1
0.574
MAT-POS-5cd9ea36-8
0.569
JOH-SUS-07b743f6-2
0.569
MAT-POS-5cd9ea36-9
0.566
MAT-POS-5cd9ea36-10
0.566
MAT-POS-dd1fff26-1
0.566
MAT-POS-dd1fff26-2
0.566
EDJ-MED-7889e8da-4
0.562
EDJ-MED-be9e6f63-4
0.562
MAT-POS-5cd9ea36-24
0.559
XIA-UNK-c8ef6831-1
0.557
ALP-POS-395d3f9b-1
0.557
TET-ENA-df1c4375-1
0.556
MAT-POS-acfe5bae-4
0.556
MAT-POS-4223bc15-6
0.556
MAT-POS-dc2604c4-2
0.556
MAT-POS-bf364d7a-7
0.552
EDJ-MED-76744c27-4
0.552
MAT-POS-bf364d7a-8
0.552
MAT-POS-b4d6b7fc-9
0.552
MAT-POS-81ae2990-9
0.552
ALF-EVA-07677224-7
0.552
EDJ-MED-7889e8da-2
0.547
EDJ-MED-be9e6f63-2
0.547
BRU-THA-d60fe444-1
0.545
MAT-POS-dc2604c4-4
0.544
EDJ-MED-76744c27-6
0.544
ALF-EVA-07677224-9
0.538
MAT-POS-4223bc15-5
0.536
PET-UNK-af70882d-2
0.535
MAT-POS-5cd9ea36-1
0.534
EDJ-MED-76744c27-1
0.534
MAT-POS-bf364d7a-6
0.534
MAT-POS-bf364d7a-5
0.534
PET-UNK-af70882d-1
0.534
EDJ-MED-4fff0a85-3
0.534
MAT-POS-bf364d7a-1
0.534
MAT-POS-bf364d7a-2
0.534
EDJ-MED-be9e6f63-3
0.533
EDJ-MED-378a25ea-25
0.533
MAT-POS-c7726e07-8
0.533
MAT-POS-c7726e07-7
0.533
EDJ-MED-76744c27-3
0.531
MAT-POS-5cd9ea36-12
0.530
EDJ-MED-378a25ea-9
0.529
EDJ-MED-378a25ea-12
0.529
EDJ-MED-7889e8da-6
0.529
MAT-POS-22373164-4
0.528
MAT-POS-22373164-3
0.528
MAT-POS-dd3ad2b5-4
0.528
MAT-POS-24589f88-3
0.528
MAT-POS-24589f88-2
0.528
PET-UNK-af70882d-3
0.526
EDJ-MED-76744c27-5
0.526
EDJ-MED-7f6e5b75-1
0.526
PET-UNK-af70882d-4
0.526
MAT-POS-4223bc15-4
0.526
EDJ-MED-4fff0a85-2
0.526
MAT-POS-5cd9ea36-11
0.526
JOH-SUS-07b743f6-7
0.526
ANN-CHE-e1757302-2
0.526
EDJ-MED-378a25ea-10
0.525
EDJ-MED-378a25ea-11
0.525
MAT-POS-22373164-2
0.525
PET-UNK-d61f3ea6-3
0.522
MAT-POS-bf364d7a-3
0.521
DAR-DIA-5e50e037-1
0.521
EDJ-MED-4fff0a85-4
0.521