PUBCHEM-ZINC00967385

MMsINC code: MMs02746016

• Type: Neutral
• Formula: C₇H₁₄O₂S
• SMILES: S(C(CCC)C(O)=O)CC
• InChI: InChI=1/C7H14O2S/c1-3-5-6(7(8)9)10-4-2/h6H,3-5H2,1-2H3,(H,8,9)/t6-/m0/s1

Potential Energy
Epot(MMFF94)=13.7947 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.253 g/mol
• logS: -1.94967
• SlogP: 1.9928
• Reactive groups: 0

Topological Properties

• Globularity: 0.0980904
• Sterimol/B1: 2.67277
• Sterimol/B2: 2.85127
• Sterimol/B3: 3.21953
• Sterimol/B4: 5.81501
• Sterimol/L: 11.648

Surface and Volume Properties

• Accessible surface: 374.448
• Positive charged surface: 255.306
• Negative charged surface: 119.142
• Volume: 163.5
• Hydrophobic surface: 223.803
• Hydrophilic surface: 150.645

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1