NCID-ZINC01641136

MMsINC code: MMs02283154

• Type: Neutral
• Formula: C₅H₁₂O₄S
• SMILES: S(O)(=O)(=O)CCCCCO
• InChI: InChI=1/C5H12O4S/c6-4-2-1-3-5-10(7,8)9/h6H,1-5H2,(H,7,8,9)

Potential Energy
Epot(MMFF94)=-2.76727 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.213 g/mol
• logS: -0.01386
• SlogP: -0.5289
• Reactive groups: 0

Topological Properties

• Globularity: 0.0601006
• Sterimol/B1: 2.26389
• Sterimol/B2: 3.04561
• Sterimol/B3: 3.04753
• Sterimol/B4: 3.29615
• Sterimol/L: 13.1126

Surface and Volume Properties

• Accessible surface: 356.798
• Positive charged surface: 227.666
• Negative charged surface: 129.132
• Volume: 144.375
• Hydrophobic surface: 178.635
• Hydrophilic surface: 178.163

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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