PUBCHEM-ZINC02745292

MMsINC code: MMs02915329

• Type: Ionized
• Formula: C₆H₁₇N₂O₂S+
• SMILES: S(=O)(=O)(NCCC[NH+](C)C)C
• InChI: InChI=1/C6H16N2O2S/c1-8(2)6-4-5-7-11(3,9)10/h7H,4-6H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=-10.2886 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 181.28 g/mol
• logS: 0.52573
• SlogP: -1.9298
• Reactive groups: 0

Topological Properties

• Globularity: 0.0874155
• Sterimol/B1: 2.26839
• Sterimol/B2: 3.4831
• Sterimol/B3: 3.50335
• Sterimol/B4: 4.86234
• Sterimol/L: 12.4378

Surface and Volume Properties

• Accessible surface: 397.913
• Positive charged surface: 308.392
• Negative charged surface: 89.5205
• Volume: 179.5
• Hydrophobic surface: 248.946
• Hydrophilic surface: 148.967

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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