NCID-ZINC04683833

MMsINC code: MMs02393239

• Type: Neutral
• Formula: C₃H₈O₈S₂
• SMILES: S(O)(=O)(=O)C(O)CC(S(O)(=O)=O)O
• InChI: InChI=1/C3H8O8S2/c4-2(12(6,7)8)1-3(5)13(9,10)11/h2-5H,1H2,(H,6,7,8)(H,9,10,11)/t2-,3+

Potential Energy
Epot(MMFF94)=39.4246 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 236.221 g/mol
• logS: 0.81021
• SlogP: -3.3425
• Reactive groups: 0

Topological Properties

• Globularity: 0.09997
• Sterimol/B1: 3.18887
• Sterimol/B2: 3.26504
• Sterimol/B3: 3.41415
• Sterimol/B4: 3.71155
• Sterimol/L: 12.1328

Surface and Volume Properties

• Accessible surface: 358.657
• Positive charged surface: 155.498
• Negative charged surface: 203.159
• Volume: 149
• Hydrophobic surface: 53.3496
• Hydrophilic surface: 305.3074

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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