Campaign Overview
- Campaigns
- 2
- Candidates
- 297
- Pharmacophore Features
- 12
- Best WeaveRank
- 3.07
Ligand Identity
- Name
- PFOS (perfluorooctanesulfonic acid)
- Modality
- Small Molecule
- SMILES
- O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
- PubChem CID
- 74483 ↗
Compound Details
- IUPAC Name
- 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
- Molecular Formula
- C8HF17O3S
- Molecular Weight
- 500.13 g/mol
- InChI
- InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)
- InChI Key
- YFSUTJLHUFNCNZ-UHFFFAOYSA-N
Ligand Properties
- QED
- 0.403
- Molecular Weight
- 500.13 g/mol
- logP
- 4.84
- H-Bond Donors
- 1
- H-Bond Acceptors
- 2
- Rotatable Bonds
- 7
- Lipinski Violations
- 1
- ADMET Risk
- 0.49
- ADMET Toxicity Risk
- 0.77
- Synthetic Accessibility
- 0.8
Computed once for the campaign ligand · admet_ai
Pharmacophore Features
6H-Bond Acceptor
4Negative Ionizable
2H-Bond Donor
Top Candidates
| UID | WeaveRank | QED | Source |
|---|---|---|---|
| BG_SM_DENOVO… | 3.07 | — | boltzgen |
| BG_SM_DENOVO… | 1.84 | — | boltzgen |
| BG_SM_DENOVO… | 1.69 | — | boltzgen |
| BG_SM_DENOVO… | 1.02 | — | boltzgen |
| BG_SM_DENOVO… | 1.00 | — | boltzgen |
Related Articles
PFOS Binder Design with AffiniBind: A Ligand-Conditioned Campaign
A ligand-conditioned binder design campaign targeting perfluorooctanesulfonic acid (PFOS) generated 185 candidates, with docking scores reaching -10.04 kcal/mol and a top generator confidence score of 0.8812.
Computational Protein Engineering9 min read
PFOS Binder Design with AffiniBind: A Ligand-Conditioned Campaign
A ligand-conditioned design campaign targeting perfluorooctanesulfonic acid produced 112 binder candidates, with the top design reaching a docking score of -6.74 kcal/mol and a generator confidence of 0.837.
Computational Protein Engineering11 min read