PUBCHEM-ZINC04095881

MMsINC code: MMs03089596

• Type: Neutral
• Formula: C₃H₆O₆S
• SMILES: S(OCC(=O)CO)(O)(=O)=O
• InChI: InChI=1/C3H6O6S/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H,6,7,8)

Potential Energy
Epot(MMFF94)=1.14943 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.141 g/mol
• logS: 0.00554
• SlogP: -2.1985
• Reactive groups: 1

Topological Properties

• Globularity: 0.0699454
• Sterimol/B1: 2.32517
• Sterimol/B2: 2.76266
• Sterimol/B3: 3.13583
• Sterimol/B4: 3.72353
• Sterimol/L: 11.0017

Surface and Volume Properties

• Accessible surface: 312.424
• Positive charged surface: 162.995
• Negative charged surface: 149.429
• Volume: 115.625
• Hydrophobic surface: 80.0947
• Hydrophilic surface: 232.3293

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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