PUBCHEM-ZINC05134388

MMsINC code: MMs03209343

• Type: Neutral
• Formula: C₆H₁₀O₂S₂
• SMILES: S1SCCC1CCC(O)=O
• InChI: InChI=1/C6H10O2S2/c7-6(8)2-1-5-3-4-9-10-5/h5H,1-4H2,(H,7,8)/t5-/m1/s1

Potential Energy
Epot(MMFF94)=8.99996 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.276 g/mol
• logS: -2.11636
• SlogP: 2.0049
• Reactive groups: 1

Topological Properties

• Globularity: 0.0743537
• Sterimol/B1: 2.47366
• Sterimol/B2: 2.64981
• Sterimol/B3: 3.2127
• Sterimol/B4: 4.58996
• Sterimol/L: 11.7851

Surface and Volume Properties

• Accessible surface: 350.121
• Positive charged surface: 199.293
• Negative charged surface: 150.829
• Volume: 155.375
• Hydrophobic surface: 162.733
• Hydrophilic surface: 187.388

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