NCID-ZINC01757854

MMsINC code: MMs02365606

• Type: Ionized
• Formula: C₆H₅O₄S-
• SMILES: S(=O)(=O)([O-])c1ccccc1O
• InChI: InChI=1/C6H6O4S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4,7H,(H,8,9,10)/p-1

Potential Energy
Epot(MMFF94)=11.1656 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.168 g/mol
• logS: -1.14452
• SlogP: 0.2963
• Reactive groups: 0

Topological Properties

• Globularity: 0.0518875
• Sterimol/B1: 3.04936
• Sterimol/B2: 3.04942
• Sterimol/B3: 3.81262
• Sterimol/B4: 3.97999
• Sterimol/L: 9.36891

Surface and Volume Properties

• Accessible surface: 307.173
• Positive charged surface: 109.999
• Negative charged surface: 197.174
• Volume: 130.125
• Hydrophobic surface: 167.509
• Hydrophilic surface: 139.664

Pharmacophoric Properties

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