PUBCHEM-ZINC04522845

MMsINC code: MMs03128084

• Type: Neutral
• Formula: C₆H₁₃O₂S+
• SMILES: [S+](CC(OCC)=O)(C)C
• InChI: InChI=1/C6H14O2S/c1-4-8-6(7)5-9(2)3/h9H,4-5H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=71.054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.234 g/mol
• logS: -1.18742
• SlogP: 0.4274
• Reactive groups: 1

Topological Properties

• Globularity: 0.0634013
• Sterimol/B1: 2.56847
• Sterimol/B2: 3.085
• Sterimol/B3: 3.10547
• Sterimol/B4: 4.38147
• Sterimol/L: 12.3048

Surface and Volume Properties

• Accessible surface: 358.424
• Positive charged surface: 248.094
• Negative charged surface: 110.329
• Volume: 152.875
• Hydrophobic surface: 255.307
• Hydrophilic surface: 103.117

Pharmacophoric Properties

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