NCID-ZINC05368832

MMsINC code: MMs02455094

• Type: Ionized
• Formula: C₂HO₈S₂-3
• SMILES: S(=O)(=O)([O-])C(S(=O)(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C2H4O8S2/c3-1(4)2(11(5,6)7)12(8,9)10/h2H,(H,3,4)(H,5,6,7)(H,8,9,10)/p-3

Potential Energy
Epot(MMFF94)=21.2841 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 217.154 g/mol
• logS: 0.0883
• SlogP: -3.8472
• Reactive groups: 0

Topological Properties

• Globularity: 0.395621
• Sterimol/B1: 2.58712
• Sterimol/B2: 3.66192
• Sterimol/B3: 3.82996
• Sterimol/B4: 4.09735
• Sterimol/L: 8.72479

Surface and Volume Properties

• Accessible surface: 297.569
• Positive charged surface: 30.4906
• Negative charged surface: 267.079
• Volume: 117.625
• Hydrophobic surface: 13.2875
• Hydrophilic surface: 284.2815

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 8
• 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