PUBCHEM-ZINC03652617

MMsINC code: MMs03034547

• Type: Neutral
• Formula: C₅H₆O₅S
• SMILES: S(CC(=O)C(O)=O)CC(O)=O
• InChI: InChI=1/C5H6O5S/c6-3(5(9)10)1-11-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=36.1908 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.164 g/mol
• logS: -0.90545
• SlogP: -0.5421
• Reactive groups: 0

Topological Properties

• Globularity: 0.0191192
• Sterimol/B1: 2.37481
• Sterimol/B2: 2.37534
• Sterimol/B3: 2.76487
• Sterimol/B4: 3.79428
• Sterimol/L: 13.2804

Surface and Volume Properties

• Accessible surface: 346.189
• Positive charged surface: 187.88
• Negative charged surface: 158.309
• Volume: 136.875
• Hydrophobic surface: 75.9919
• Hydrophilic surface: 270.1971

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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