PUBCHEM-ZINC03611108

MMsINC code: MMs03021997

• Type: Neutral
• Formula: C₅H₁₀O₄S
• SMILES: S(=O)(=O)(C(C(O)=O)(C)C)C
• InChI: InChI=1/C5H10O4S/c1-5(2,4(6)7)10(3,8)9/h1-3H3,(H,6,7)

Potential Energy
Epot(MMFF94)=5.53578 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 166.197 g/mol
• logS: -0.35197
• SlogP: -0.1058
• Reactive groups: 0

Topological Properties

• Globularity: 0.368019
• Sterimol/B1: 2.19305
• Sterimol/B2: 2.37468
• Sterimol/B3: 4.58921
• Sterimol/B4: 4.87455
• Sterimol/L: 9.80187

Surface and Volume Properties

• Accessible surface: 311.578
• Positive charged surface: 161.277
• Negative charged surface: 150.301
• Volume: 137.875
• Hydrophobic surface: 139.838
• Hydrophilic surface: 171.74

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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