NCID-ZINC04683831

MMsINC code: MMs02393237

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=35.75 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: 0.12215
• Sterimol/B1: 2.82622
• Sterimol/B2: 3.33601
• Sterimol/B3: 3.33685
• Sterimol/B4: 3.40367
• Sterimol/L: 12.1312

Surface and Volume Properties

• Accessible surface: 362.59
• Positive charged surface: 155.654
• Negative charged surface: 206.937
• Volume: 151
• Hydrophobic surface: 45.965
• Hydrophilic surface: 316.625

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