PUBCHEM-ZINC01530398

MMsINC code: MMs02813318

• Type: Neutral
• Formula: C₆H₆O₅S
• SMILES: S(O)(=O)(=O)c1cccc(O)c1O
• InChI: InChI=1/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)

Potential Energy
Epot(MMFF94)=23.5415 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 190.175 g/mol
• logS: -0.71105
• SlogP: -0.2212
• Reactive groups: 0

Topological Properties

• Globularity: 0.0539716
• Sterimol/B1: 2.34444
• Sterimol/B2: 2.53064
• Sterimol/B3: 3.41574
• Sterimol/B4: 5.77753
• Sterimol/L: 9.91576

Surface and Volume Properties

• Accessible surface: 333.374
• Positive charged surface: 158.654
• Negative charged surface: 174.72
• Volume: 140.125
• Hydrophobic surface: 130.303
• Hydrophilic surface: 203.071

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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