PUBCHEM-ZINC06634672

MMsINC code: MMs03831310

• Type: Ionized
• Formula: C₉H₁₉O₂S-
• SMILES: S(=O)([O-])CCC(CC)(CC)CC
• InChI: InChI=1/C9H20O2S/c1-4-9(5-2,6-3)7-8-12(10)11/h4-8H2,1-3H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=19.6977 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 191.315 g/mol
• logS: -3.45239
• SlogP: 2.472
• Reactive groups: 0

Topological Properties

• Globularity: 0.265359
• Sterimol/B1: 2.7438
• Sterimol/B2: 3.84952
• Sterimol/B3: 4.57858
• Sterimol/B4: 5.16598
• Sterimol/L: 11.6691

Surface and Volume Properties

• Accessible surface: 391.291
• Positive charged surface: 247.606
• Negative charged surface: 143.685
• Volume: 199.125
• Hydrophobic surface: 262.604
• Hydrophilic surface: 128.687

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