NCID-ZINC01557933

MMsINC code: MMs02221007

• Type: Neutral
• Formula: C₈H₁₀O₆S₂
• SMILES: S(C(C(SC(=O)C)C(O)=O)C(O)=O)C(=O)C
• InChI: InChI=1/C8H10O6S2/c1-3(9)15-5(7(11)12)6(8(13)14)16-4(2)10/h5-6H,1-2H3,(H,11,12)(H,13,14)/t5-,6+

Potential Energy
Epot(MMFF94)=18.1536 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 266.294 g/mol
• logS: -2.35532
• SlogP: 0.4522
• Reactive groups: 0

Topological Properties

• Globularity: 0.0678289
• Sterimol/B1: 2.81139
• Sterimol/B2: 3.21669
• Sterimol/B3: 4.30494
• Sterimol/B4: 5.02132
• Sterimol/L: 13.9047

Surface and Volume Properties

• Accessible surface: 439.73
• Positive charged surface: 223.987
• Negative charged surface: 215.744
• Volume: 209
• Hydrophobic surface: 187.546
• Hydrophilic surface: 252.184

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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