PUBCHEM-ZINC05134389

MMsINC code: MMs03209345

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=4.16934 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: 0.0727016
• Sterimol/B1: 2.39471
• Sterimol/B2: 2.75118
• Sterimol/B3: 3.18898
• Sterimol/B4: 4.56487
• Sterimol/L: 11.8207

Surface and Volume Properties

• Accessible surface: 350.756
• Positive charged surface: 200.228
• Negative charged surface: 150.527
• Volume: 154.125
• Hydrophobic surface: 164.225
• Hydrophilic surface: 186.531

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