ACROSORGANICS-ZINC01555312

MMsINC code: MMs00009135

• Type: Neutral
• Formula: C₆H₆O₃S
• SMILES: S(O)(=O)(=O)c1ccccc1
• InChI: InChI=1/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)

Potential Energy
Epot(MMFF94)=12.5422 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.177 g/mol
• logS: -1.43495
• SlogP: 0.3676
• Reactive groups: 0

Topological Properties

• Globularity: 0.0599718
• Sterimol/B1: 2.73651
• Sterimol/B2: 2.83719
• Sterimol/B3: 3.61741
• Sterimol/B4: 3.61751
• Sterimol/L: 9.92924

Surface and Volume Properties

• Accessible surface: 309.848
• Positive charged surface: 129.278
• Negative charged surface: 180.57
• Volume: 128.625
• Hydrophobic surface: 189.469
• Hydrophilic surface: 120.379

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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