ACROSORGANICS-ZINC04261826

MMsINC code: MMs00016905

• Type: Ionized
• Formula: C₂H₄O₈S₂-2
• SMILES: S(=O)(=O)([O-])C(O)C(S(=O)(=O)[O-])O
• InChI: InChI=1/C2H6O8S2/c3-1(11(5,6)7)2(4)12(8,9)10/h1-4H,(H,5,6,7)(H,8,9,10)/p-2/t1-,2-/m1/s1

Potential Energy
Epot(MMFF94)=58.5779 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 220.178 g/mol
• logS: 0.86894
• SlogP: -3.2864
• Reactive groups: 0

Topological Properties

• Globularity: 0.253884
• Sterimol/B1: 2.38158
• Sterimol/B2: 3.11878
• Sterimol/B3: 3.43191
• Sterimol/B4: 3.44924
• Sterimol/L: 9.58907

Surface and Volume Properties

• Accessible surface: 310.738
• Positive charged surface: 63.7738
• Negative charged surface: 246.964
• Volume: 123.75
• Hydrophobic surface: 19.7297
• Hydrophilic surface: 291.0083

Pharmacophoric Properties

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