NCID-ZINC01674076

MMsINC code: MMs02309797

• Type: Neutral
• Formula: C₆H₁₂O₂S
• SMILES: S(CCCC)CC(O)=O
• InChI: InChI=1/C6H12O2S/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3,(H,7,8)

Potential Energy
Epot(MMFF94)=11.6101 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.226 g/mol
• logS: -1.62246
• SlogP: 1.6043
• Reactive groups: 0

Topological Properties

• Globularity: 0.0371627
• Sterimol/B1: 2.3754
• Sterimol/B2: 2.37609
• Sterimol/B3: 2.9311
• Sterimol/B4: 3.04748
• Sterimol/L: 13.5339

Surface and Volume Properties

• Accessible surface: 359.599
• Positive charged surface: 245.757
• Negative charged surface: 113.842
• Volume: 147.5
• Hydrophobic surface: 203.616
• Hydrophilic surface: 155.983

Pharmacophoric Properties

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