NCID-ZINC01675809

MMsINC code: MMs02311095

• Type: Ionized
• Formula: C₆H₄FO₃S-
• 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)/p-1

Potential Energy
Epot(MMFF94)=24.7782 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 175.159 g/mol
• logS: -1.80145
• SlogP: 0.7298
• Reactive groups: 0

Topological Properties

• Globularity: 0.052498
• Sterimol/B1: 2.42783
• Sterimol/B2: 2.53313
• Sterimol/B3: 3.23186
• Sterimol/B4: 4.85868
• Sterimol/L: 9.53243

Surface and Volume Properties

• Accessible surface: 308.648
• Positive charged surface: 94.0534
• Negative charged surface: 214.594
• Volume: 126.125
• Hydrophobic surface: 194.415
• Hydrophilic surface: 114.233

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 3
• 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