PUBCHEM-ZINC05178415

MMsINC code: MMs03220851

• Type: Ionized
• Formula: C₃H₄O₇S₂-2
• SMILES: S(=O)(=O)([O-])CC(=O)CS(=O)(=O)[O-]
• InChI: InChI=1/C3H6O7S2/c4-3(1-11(5,6)7)2-12(8,9)10/h1-2H2,(H,5,6,7)(H,8,9,10)/p-2

Potential Energy
Epot(MMFF94)=2.8399 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 216.19 g/mol
• logS: -0.10603
• SlogP: -2.3541
• Reactive groups: 1

Topological Properties

• Globularity: 0.213623
• Sterimol/B1: 2.57559
• Sterimol/B2: 3.00499
• Sterimol/B3: 3.75214
• Sterimol/B4: 4.02263
• Sterimol/L: 10.1957

Surface and Volume Properties

• Accessible surface: 321.984
• Positive charged surface: 82.1482
• Negative charged surface: 239.836
• Volume: 130.75
• Hydrophobic surface: 65.6736
• Hydrophilic surface: 256.3104

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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