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IBS-ZINC02024975

 MMsINC code: MMs01780829
Type: Neutral
Formula: C6H12O4S2
SMILES:   S1(=O)(=O)CCS(=O)(=O)C1(CC)C
InChI:   InChI=1/C6H12O4S2/c1-3-6(2)11(7,8)4-5-12(6,9)10/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.39839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.29 g/mol  logS: -0.87387  SlogP: -0.0442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338915  Sterimol/B1: 3.13118  Sterimol/B2: 3.79978  Sterimol/B3: 4.39697
  Sterimol/B4: 5.06527  Sterimol/L: 9.44946 
 
 Surface and Volume Properties
  Accessible surface: 339.085  Positive charged surface: 176.074  Negative charged surface: 163.011  Volume: 166.25
  Hydrophobic surface: 193.608  Hydrophilic surface: 145.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
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Ions/Tautomers related molecules: no related molecules available.