PUBCHEM-ZINC06186730

MMsINC code: MMs03587821

• Type: Ionized
• Formula: C₅H₁₁O₂S-
• SMILES: S(=O)([O-])CC(C)(C)C
• InChI: InChI=1/C5H12O2S/c1-5(2,3)4-8(6)7/h4H2,1-3H3,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=16.0905 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 135.207 g/mol
• logS: -0.76461
• SlogP: 0.9116
• Reactive groups: 0

Topological Properties

• Globularity: 0.487169
• Sterimol/B1: 2.16621
• Sterimol/B2: 2.82433
• Sterimol/B3: 3.91726
• Sterimol/B4: 4.86948
• Sterimol/L: 9.24707

Surface and Volume Properties

• Accessible surface: 301.122
• Positive charged surface: 181.689
• Negative charged surface: 119.433
• Volume: 130.375
• Hydrophobic surface: 185.542
• Hydrophilic surface: 115.58

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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