PUBCHEM-ZINC06491527

MMsINC code: MMs03765153

• Type: Ionized
• Formula: C₄H₇O₅S-
• 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)/p-1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=-0.944975 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 167.161 g/mol
• logS: -0.41799
• SlogP: -0.9069
• Reactive groups: 0

Topological Properties

• Globularity: 0.147538
• Sterimol/B1: 2.41825
• Sterimol/B2: 2.88972
• Sterimol/B3: 3.44217
• Sterimol/B4: 5.52355
• Sterimol/L: 9.55556

Surface and Volume Properties

• Accessible surface: 315.688
• Positive charged surface: 165.494
• Negative charged surface: 150.194
• Volume: 125.5
• Hydrophobic surface: 155.547
• Hydrophilic surface: 160.141

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 3
• 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