ACROSORGANICS-ZINC04261827

MMsINC code: MMs00016906

• Type: Neutral
• Formula: C₂H₆O₈S₂
• 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)/t1-,2+

Potential Energy
Epot(MMFF94)=30.3247 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 222.194 g/mol
• logS: 1.01198
• SlogP: -3.7326
• Reactive groups: 0

Topological Properties

• Globularity: 0.127599
• Sterimol/B1: 2.93003
• Sterimol/B2: 3.24943
• Sterimol/B3: 3.75287
• Sterimol/B4: 3.75594
• Sterimol/L: 10.8525

Surface and Volume Properties

• Accessible surface: 330.748
• Positive charged surface: 134.606
• Negative charged surface: 196.142
• Volume: 133
• Hydrophobic surface: 25.6968
• Hydrophilic surface: 305.0512

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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