CHEMSTAR-ZINC04016389

MMsINC code: MMs01087453

• Type: Ionized
• Formula: C₄H₈O₈S₅-2
• SMILES: S(=O)(=O)(CCSS(=O)(=O)[O-])CCSS(=O)(=O)[O-]
• InChI: InChI=1/C4H10O8S5/c5-15(6,3-1-13-16(7,8)9)4-2-14-17(10,11)12/h1-4H2,(H,7,8,9)(H,10,11,12)/p-2

Potential Energy
Epot(MMFF94)=-26.5482 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.43 g/mol
• logS: -2.09345
• SlogP: -1.212
• Reactive groups: 0

Topological Properties

• Globularity: 0.0793081
• Sterimol/B1: 2.78117
• Sterimol/B2: 2.89069
• Sterimol/B3: 4.3208
• Sterimol/B4: 4.63628
• Sterimol/L: 14.9662

Surface and Volume Properties

• Accessible surface: 471.428
• Positive charged surface: 114.644
• Negative charged surface: 356.784
• Volume: 222.625
• Hydrophobic surface: 101.988
• Hydrophilic surface: 369.44

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 6
• 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