ACROSORGANICS-ZINC01577054

MMsINC code: MMs00009384

• Type: Neutral
• Formula: C₆H₆O₄S
• SMILES: S(O)(=O)(=O)c1ccc(O)cc1
• InChI: InChI=1/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)

Potential Energy
Epot(MMFF94)=14.956 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.176 g/mol
• logS: -1.073
• SlogP: 0.0732
• Reactive groups: 0

Topological Properties

• Globularity: 0.0507607
• Sterimol/B1: 2.42086
• Sterimol/B2: 2.69161
• Sterimol/B3: 2.87457
• Sterimol/B4: 4.82258
• Sterimol/L: 10.5507

Surface and Volume Properties

• Accessible surface: 322.702
• Positive charged surface: 146.232
• Negative charged surface: 176.469
• Volume: 133.375
• Hydrophobic surface: 151.113
• Hydrophilic surface: 171.589

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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