PUBCHEM-ZINC05192149

MMsINC code: MMs03222456

• Type: Neutral
• Formula: C₆H₁₂O₈S₂
• SMILES: S(O)(=O)(=O)C1CC(S(O)(=O)=O)CC(O)C1O
• InChI: InChI=1/C6H12O8S2/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h3-8H,1-2H2,(H,9,10,11)(H,12,13,14)/t3-,4-,5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=10.7012 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 276.286 g/mol
• logS: 0.22106
• SlogP: -3.1166
• Reactive groups: 0

Topological Properties

• Globularity: 0.141531
• Sterimol/B1: 2.86287
• Sterimol/B2: 3.15462
• Sterimol/B3: 3.55095
• Sterimol/B4: 5.43184
• Sterimol/L: 12.1151

Surface and Volume Properties

• Accessible surface: 399.345
• Positive charged surface: 211.093
• Negative charged surface: 188.252
• Volume: 191.875
• Hydrophobic surface: 96.5014
• Hydrophilic surface: 302.8436

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1