PUBCHEM-ZINC03652698

MMsINC code: MMs03034579

• Type: Neutral
• Formula: C₈H₁₄O₃S
• SMILES: S(CC(=O)C(O)=O)CCCCC
• InChI: InChI=1/C8H14O3S/c1-2-3-4-5-12-6-7(9)8(10)11/h2-6H2,1H3,(H,10,11)

Potential Energy
Epot(MMFF94)=26.7505 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 190.263 g/mol
• logS: -2.46903
• SlogP: 1.5635
• Reactive groups: 0

Topological Properties

• Globularity: 0.0241745
• Sterimol/B1: 2.37532
• Sterimol/B2: 2.37563
• Sterimol/B3: 2.77723
• Sterimol/B4: 3.85874
• Sterimol/L: 16.1064

Surface and Volume Properties

• Accessible surface: 425.764
• Positive charged surface: 278.898
• Negative charged surface: 146.866
• Volume: 183.875
• Hydrophobic surface: 228.805
• Hydrophilic surface: 196.959

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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