PUBCHEM-ZINC02905448

MMsINC code: MMs02957099

• Type: Neutral
• Formula: C₅H₈O₈S₂
• SMILES: S(=O)(=O)(CC(O)=O)CS(=O)(=O)CC(O)=O
• InChI: InChI=1/C5H8O8S2/c6-4(7)1-14(10,11)3-15(12,13)2-5(8)9/h1-3H2,(H,6,7)(H,8,9)

Potential Energy
Epot(MMFF94)=-24.472 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 260.243 g/mol
• logS: 0.48994
• SlogP: -2.0573
• Reactive groups: 0

Topological Properties

• Globularity: 0.152498
• Sterimol/B1: 2.98046
• Sterimol/B2: 3.54562
• Sterimol/B3: 3.89905
• Sterimol/B4: 3.99014
• Sterimol/L: 11.6527

Surface and Volume Properties

• Accessible surface: 386.119
• Positive charged surface: 190.843
• Negative charged surface: 195.276
• Volume: 175.875
• Hydrophobic surface: 90.8033
• Hydrophilic surface: 295.3157

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• 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