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PUBCHEM-ZINC02044280

 MMsINC code: MMs02864318
Type: Neutral
Formula: C6H14O4S
SMILES:   S(OC(COC)C)(=O)(=O)CC
InChI:   InChI=1/C6H14O4S/c1-4-11(7,8)10-6(2)5-9-3/h6H,4-5H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.24 g/mol  logS: -0.75333  SlogP: 0.3876  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103686  Sterimol/B1: 2.71915  Sterimol/B2: 2.99692  Sterimol/B3: 4.3662
  Sterimol/B4: 4.88761  Sterimol/L: 11.7217 
 
 Surface and Volume Properties
  Accessible surface: 378.423  Positive charged surface: 260.52  Negative charged surface: 117.903  Volume: 163.375
  Hydrophobic surface: 261.413  Hydrophilic surface: 117.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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
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Ions/Tautomers related molecules: no related molecules available.