Molecule Details
| Molecular Properties | |
| SMILES: | O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@@]1(O)CCSC1 |
| MW: | 497.12 |
| Fraction sp3: | 0.32 |
| HBA: | 6 |
| HBD: | 3 |
| Rotatable Bonds: | 5 |
| TPSA: | 100.55 |
| cLogP: | 3.53 |
| Covalent Warhead: | ✔️ |
| Covalent Fragment: | ✗ |
Long aliphatic chain
![O=C(Nc1cncc2ccccc12)[C@@]1(CNC(=O)[C@]2(O)CCSC2)CCOc2ccc(Cl)cc21](/static/images/loading.7a8cbb7079d7.gif)
EDJ-MED-4c7486ba-12
1.000
EDJ-MED-40433386-3
1.000
MAT-POS-3b97339c-1
1.000
EDJ-MED-40433386-7
1.000
MAT-POS-e6dd326d-8
0.765
MAT-POS-e6dd326d-12
0.765
MAT-POS-e6dd326d-9
0.763
EDJ-MED-40433386-10
0.760
EDJ-MED-40433386-4
0.745
DAR-DIA-ecdbc7dd-16
0.743
EDJ-MED-f893e2a1-4
0.740
MAT-POS-e6dd326d-6
0.740
MAT-POS-e6dd326d-2
0.740
MAT-POS-45b13633-2
0.740
MAT-POS-e6dd326d-4
0.727
EDJ-MED-4c7486ba-1
0.718
MAT-POS-e6dd326d-7
0.718
EDJ-MED-4c7486ba-4
0.718
EDG-MED-70ae9412-2
0.718
MAT-POS-e6dd326d-11
0.713
EDJ-MED-f893e2a1-8
0.710
EDJ-MED-40433386-5
0.708
EDJ-MED-40433386-8
0.704
EDJ-MED-424a8a89-2
0.703
EDG-MED-971238d3-3
0.697
RAL-THA-58fba2bc-1
0.697
MAT-POS-45b13633-4
0.697
RAL-THA-58fba2bc-3
0.697
EDG-MED-971238d3-10
0.697
MAT-POS-e6dd326d-10
0.692
MAT-POS-e6dd326d-13
0.692
KAD-UNI-8a629cb0-41
0.691
ALP-UNI-0676e700-19
0.691
EDJ-MED-15e90dfc-7
0.686
EDG-MED-971238d3-2
0.684
MAT-POS-9db1e783-2
0.684
MAT-POS-e6dd326d-5
0.683
EDJ-MED-15e90dfc-5
0.679
EDJ-MED-f893e2a1-9
0.679
EDG-MED-971238d3-5
0.677
MAT-POS-e6dd326d-1
0.677
MAT-POS-45b13633-1
0.677
MAT-POS-2bb0cf2b-1
0.677
EDJ-MED-424a8a89-1
0.676
EDJ-MED-15e90dfc-3
0.676
ALP-UNI-0676e700-11
0.676
EDJ-MED-15e90dfc-2
0.673
ALP-UNI-0676e700-24
0.673
EDJ-MED-f893e2a1-3
0.670
MAT-POS-e6dd326d-14
0.670
EDJ-MED-15e90dfc-4
0.670
EDJ-MED-4c7486ba-2
0.667
EDJ-MED-4c7486ba-5
0.667
EDJ-MED-4c7486ba-6
0.667
EDG-MED-70ae9412-1
0.667
EDJ-MED-4c7486ba-3
0.667
ALP-POS-477dc5b7-3
0.663
EDG-MED-971238d3-9
0.663
JAG-UCB-706446eb-3
0.663
EDG-MED-971238d3-6
0.663
EDJ-MED-40433386-6
0.661
MAT-POS-f9802937-5
0.660
MAT-POS-5d65ec79-2
0.660
MAT-POS-f9802937-6
0.660
ALP-UNI-0676e700-7
0.658
EDJ-MED-f893e2a1-6
0.658
EDJ-MED-8c98ee63-1
0.657
DAR-DIA-ecdbc7dd-13
0.657
MAT-POS-e6dd326d-3
0.657
MAT-POS-45b13633-3
0.657
ALP-UNI-0676e700-3
0.655
EDJ-MED-f893e2a1-2
0.655
EDJ-MED-15e90dfc-1
0.655
EDJ-MED-f893e2a1-1
0.655
EDJ-MED-28ec730d-2
0.654
MAT-POS-f9802937-3
0.654
MAT-POS-45b13633-5
0.654
MAT-POS-5d65ec79-1
0.654
MAT-POS-f9802937-4
0.654
RAL-THA-e002e396-2
0.650
RAL-THA-e002e396-11
0.650
RAL-THA-e002e396-1
0.650
ALP-UNI-0676e700-16
0.649
ALP-UNI-0676e700-29
0.649
EDJ-MED-f893e2a1-10
0.645
JAG-UCB-706446eb-2
0.645
DAR-DIA-6a508060-13
0.645
DAR-DIA-ecdbc7dd-4
0.644
RAL-THA-e002e396-6
0.644
EDG-MED-971238d3-7
0.644
EDG-MED-971238d3-8
0.644
EDJ-MED-40433386-2
0.643
EDJ-MED-4c7486ba-8
0.643
EDJ-MED-4c7486ba-11
0.643
MAT-POS-3b97339c-3
0.643
ALP-UNI-0676e700-13
0.643
ALP-UNI-0676e700-21
0.643
EDJ-MED-15e90dfc-6
0.643
ALP-UNI-0676e700-15
0.638
ALP-UNI-0676e700-2
0.638