NCID-ZINC01675809

MMsINC code: MMs02311094

• Type: Neutral
• Formula: C₆H₅FO₃S
• SMILES: S(O)(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1/C6H5FO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)

Potential Energy
Epot(MMFF94)=11.9174 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.167 g/mol
• logS: -1.72993
• SlogP: 0.5067
• Reactive groups: 0

Topological Properties

• Globularity: 0.0585204
• Sterimol/B1: 2.4203
• Sterimol/B2: 2.75928
• Sterimol/B3: 2.8143
• Sterimol/B4: 4.8182
• Sterimol/L: 10.2105

Surface and Volume Properties

• Accessible surface: 313.66
• Positive charged surface: 120.641
• Negative charged surface: 193.018
• Volume: 130.5
• Hydrophobic surface: 193.791
• Hydrophilic surface: 119.869

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1