Campaign Overview
- Campaigns
- 1
- Candidates
- 112
- Pharmacophore Features
- 12
- Best WeaveRank
- 1.53
Ligand Identity
- Name
- Fipronil
- Modality
- Small Molecule
- SMILES
- N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S@@](=O)C(F)(F)F
- PubChem CID
- 3352 ↗
Compound Details
- IUPAC Name
- 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
- Molecular Formula
- C12H4Cl2F6N4OS
- Molecular Weight
- 437.10 g/mol
- InChI
- InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
- InChI Key
- ZOCSXAVNDGMNBV-UHFFFAOYSA-N
Ligand Properties
- QED
- 0.712
- Molecular Weight
- 437.15 g/mol
- logP
- 4.28
- H-Bond Donors
- 1
- H-Bond Acceptors
- 4
- Rotatable Bonds
- 2
- Lipinski Violations
- 0
- ADMET Risk
- 0.5
- ADMET Toxicity Risk
- 0.86
- Synthetic Accessibility
- 0.71
Computed once for the campaign ligand · admet_ai
Pharmacophore Features
6Hydrophobic
2H-Bond Acceptor
1H-Bond Donor
1Aromatic
1Aromatic
1lumpedhydrophobe.rh6_6
Top Candidates
| UID | WeaveRank | QED | Source |
|---|---|---|---|
| BG_SM_DENOVO… | 1.53 | — | boltzgen |
| BG_SM_DENOVO… | 1.38 | — | boltzgen |
| BG_SM_DENOVO… | 1.10 | — | boltzgen |
| BG_SM_DENOVO… | 0.78 | — | boltzgen |
| BG_SM_DENOVO… | 0.41 | — | boltzgen |