PUBCHEM-ZINC02581152

MMsINC code: MMs02903978

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

Potential Energy
Epot(MMFF94)=-0.279514 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 190.263 g/mol
• logS: -1.46016
• SlogP: 1.9111
• Reactive groups: 0

Topological Properties

• Globularity: 0.0258057
• Sterimol/B1: 2.37596
• Sterimol/B2: 2.51207
• Sterimol/B3: 2.96934
• Sterimol/B4: 3.41791
• Sterimol/L: 15.7921

Surface and Volume Properties

• Accessible surface: 419.205
• Positive charged surface: 269.25
• Negative charged surface: 149.955
• Volume: 183.75
• Hydrophobic surface: 247.57
• Hydrophilic surface: 171.635

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