PUBCHEM-ZINC05997049

MMsINC code: MMs03481065

• Type: Ionized
• Formula: C₅H₁₂NO₂S+
• SMILES: S(CC[NH3+])CC(OC)=O
• InChI: InChI=1/C5H11NO2S/c1-8-5(7)4-9-3-2-6/h2-4,6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=23.3017 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.222 g/mol
• logS: -0.65756
• SlogP: -0.8655
• Reactive groups: 1

Topological Properties

• Globularity: 0.0323033
• Sterimol/B1: 2.35184
• Sterimol/B2: 2.38238
• Sterimol/B3: 2.41522
• Sterimol/B4: 3.45279
• Sterimol/L: 13.2254

Surface and Volume Properties

• Accessible surface: 365.344
• Positive charged surface: 295.406
• Negative charged surface: 69.9372
• Volume: 146.75
• Hydrophobic surface: 201.041
• Hydrophilic surface: 164.303

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