NCID-ZINC01719393

MMsINC code: MMs02344545

• Type: Neutral
• Formula: C₆H₅FO₂S
• 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)

Potential Energy
Epot(MMFF94)=30.9925 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.168 g/mol
• logS: -1.87941
• SlogP: 0.8406
• Reactive groups: 0

Topological Properties

• Globularity: 0.0443829
• Sterimol/B1: 2.30493
• Sterimol/B2: 2.85282
• Sterimol/B3: 3.24353
• Sterimol/B4: 4.84415
• Sterimol/L: 10.1309

Surface and Volume Properties

• Accessible surface: 306.47
• Positive charged surface: 151.407
• Negative charged surface: 155.063
• Volume: 124.5
• Hydrophobic surface: 196.896
• Hydrophilic surface: 109.574

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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