ASINEX-ZINC02505902

MMsINC code: MMs00274046

• Type: Neutral
• Formula: C₄H₆O₅S
• SMILES: S(=O)(CC(O)=O)CC(O)=O
• InChI: InChI=1/C4H6O5S/c5-3(6)1-10(9)2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=8.84467 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.153 g/mol
• logS: 0.15713
• SlogP: -1.0957
• Reactive groups: 0

Topological Properties

• Globularity: 0.0367699
• Sterimol/B1: 2.26963
• Sterimol/B2: 2.33986
• Sterimol/B3: 2.56985
• Sterimol/B4: 3.82733
• Sterimol/L: 11.9634

Surface and Volume Properties

• Accessible surface: 319.905
• Positive charged surface: 193.606
• Negative charged surface: 126.299
• Volume: 123
• Hydrophobic surface: 95.9169
• Hydrophilic surface: 223.9881

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