PUBCHEM-ZINC01532281

MMsINC code: MMs02813567

• Type: Neutral
• Formula: C₅H₁₀O₄S₂
• SMILES: S(CC(=O)C)CCS(O)(=O)=O
• InChI: InChI=1/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)

Potential Energy
Epot(MMFF94)=7.73291 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 198.263 g/mol
• logS: -0.94168
• SlogP: -0.3693
• Reactive groups: 1

Topological Properties

• Globularity: 0.0396335
• Sterimol/B1: 2.7364
• Sterimol/B2: 3.04674
• Sterimol/B3: 3.04758
• Sterimol/B4: 3.6887
• Sterimol/L: 13.7656

Surface and Volume Properties

• Accessible surface: 383.024
• Positive charged surface: 203.58
• Negative charged surface: 179.444
• Volume: 159.75
• Hydrophobic surface: 189.665
• Hydrophilic surface: 193.359

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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