ASINEX-ZINC02379948

MMsINC code: MMs00270548

• Type: Ionized
• Formula: C₆H₁₁O₄S₂-
• 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)/p-1

Potential Energy
Epot(MMFF94)=18.5743 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 211.282 g/mol
• logS: -1.27709
• SlogP: -1.0958
• Reactive groups: 0

Topological Properties

• Globularity: 0.0526654
• Sterimol/B1: 2.96
• Sterimol/B2: 3.07005
• Sterimol/B3: 3.07545
• Sterimol/B4: 3.16166
• Sterimol/L: 14.0544

Surface and Volume Properties

• Accessible surface: 401.451
• Positive charged surface: 198.352
• Negative charged surface: 203.099
• Volume: 175.375
• Hydrophobic surface: 192.58
• Hydrophilic surface: 208.871

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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