ASINEX-ZINC02379948

MMsINC code: MMs00270547

• Type: Neutral
• Formula: C₆H₁₂O₄S₂
• SMILES: S(=O)(=O)(CCSCC(O)=O)CC
• InChI: InChI=1/C6H12O4S2/c1-2-12(9,10)4-3-11-5-6(7)8/h2-5H2,1H3,(H,7,8)

Potential Energy
Epot(MMFF94)=12.2335 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 212.29 g/mol
• logS: -1.01664
• SlogP: 0.2389
• Reactive groups: 0

Topological Properties

• Globularity: 0.0343396
• Sterimol/B1: 2.96505
• Sterimol/B2: 3.03544
• Sterimol/B3: 3.03571
• Sterimol/B4: 3.46156
• Sterimol/L: 15.1488

Surface and Volume Properties

• Accessible surface: 409.982
• Positive charged surface: 237.794
• Negative charged surface: 172.188
• Volume: 179.375
• Hydrophobic surface: 195.873
• Hydrophilic surface: 214.109

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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