NCID-ZINC01719393

MMsINC code: MMs02344546

• Type: Ionized
• Formula: C₆H₄FO₂S-
• SMILES: S(=O)([O-])c1ccc(F)cc1
• InChI: InChI=1/C6H5FO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=16.205 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.16 g/mol
• logS: -1.95093
• SlogP: 1.0637
• Reactive groups: 0

Topological Properties

• Globularity: 0.0655732
• Sterimol/B1: 2.75068
• Sterimol/B2: 3.08585
• Sterimol/B3: 3.08595
• Sterimol/B4: 4.88711
• Sterimol/L: 9.5212

Surface and Volume Properties

• Accessible surface: 300.215
• Positive charged surface: 124.488
• Negative charged surface: 175.728
• Volume: 123.625
• Hydrophobic surface: 228.016
• Hydrophilic surface: 72.199

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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