PUBCHEM-ZINC05841758

MMsINC code: MMs03411165

• Type: Neutral
• Formula: C₆H₆O₃S₂
• SMILES: Sc1ccc(OS(O)=O)cc1
• InChI: InChI=1/C6H6O3S2/c7-11(8)9-5-1-3-6(10)4-2-5/h1-4,10H,(H,7,8)

Potential Energy
Epot(MMFF94)=35.101 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 190.243 g/mol
• logS: -2.73519
• SlogP: 0.9251
• Reactive groups: 0

Topological Properties

• Globularity: 0.029415
• Sterimol/B1: 2.36177
• Sterimol/B2: 2.44621
• Sterimol/B3: 3.08883
• Sterimol/B4: 4.92067
• Sterimol/L: 12.2431

Surface and Volume Properties

• Accessible surface: 347.233
• Positive charged surface: 168.481
• Negative charged surface: 178.752
• Volume: 146.5
• Hydrophobic surface: 184.186
• Hydrophilic surface: 163.047

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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