PUBCHEM-ZINC02510887

MMsINC code: MMs02891020

• Type: Ionized
• Formula: C₅H₁₁O₆S-
• SMILES: S(OCCOCCOC)(=O)(=O)[O-]
• InChI: InChI=1/C5H12O6S/c1-9-2-3-10-4-5-11-12(6,7)8/h2-5H2,1H3,(H,6,7,8)/p-1

Potential Energy
Epot(MMFF94)=16.2234 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 199.203 g/mol
• logS: -0.22245
• SlogP: -0.8738
• Reactive groups: 0

Topological Properties

• Globularity: 0.0837699
• Sterimol/B1: 2.49807
• Sterimol/B2: 2.67863
• Sterimol/B3: 3.93536
• Sterimol/B4: 4.59642
• Sterimol/L: 13.0998

Surface and Volume Properties

• Accessible surface: 400.335
• Positive charged surface: 262.277
• Negative charged surface: 138.057
• Volume: 160.375
• Hydrophobic surface: 253.607
• Hydrophilic surface: 146.728

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 3
• 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