PUBCHEM-ZINC06491527

MMsINC code: MMs03765152

• Type: Neutral
• Formula: C₄H₈O₅S
• SMILES: S(O)(=O)(=O)C(C(OC)=O)C
• InChI: InChI=1/C4H8O5S/c1-3(4(5)9-2)10(6,7)8/h3H,1-2H3,(H,6,7,8)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=-11.8445 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.169 g/mol
• logS: -0.34647
• SlogP: -1.13
• Reactive groups: 0

Topological Properties

• Globularity: 0.105709
• Sterimol/B1: 2.20962
• Sterimol/B2: 3.15776
• Sterimol/B3: 3.16306
• Sterimol/B4: 5.57879
• Sterimol/L: 10.6872

Surface and Volume Properties

• Accessible surface: 324.108
• Positive charged surface: 195.656
• Negative charged surface: 128.452
• Volume: 127.875
• Hydrophobic surface: 157.613
• Hydrophilic surface: 166.495

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1