ALFAAESAR-ZINC01753102

MMsINC code: MMs00022131

• Type: Neutral
• Formula: C₆H₁₀O₄S₂
• SMILES: S(CC(O)=O)CCSCC(O)=O
• InChI: InChI=1/C6H10O4S2/c7-5(8)3-11-1-2-12-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)

Potential Energy
Epot(MMFF94)=30.7263 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 210.274 g/mol
• logS: -1.56598
• SlogP: 0.622
• Reactive groups: 0

Topological Properties

• Globularity: 0.0189134
• Sterimol/B1: 2.37494
• Sterimol/B2: 2.37528
• Sterimol/B3: 2.89236
• Sterimol/B4: 3.71578
• Sterimol/L: 16.1046

Surface and Volume Properties

• Accessible surface: 413.496
• Positive charged surface: 253.054
• Negative charged surface: 160.442
• Volume: 175.375
• Hydrophobic surface: 153.876
• Hydrophilic surface: 259.62

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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