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APOLLO-ZINC02169292

 MMsINC code: MMs00050976
Type: Neutral
Formula: C7H12O4S2
SMILES:   S(CC(OC)=O)CSCC(OC)=O
InChI:   InChI=1/C7H12O4S2/c1-10-6(8)3-12-5-13-4-7(9)11-2/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.301 g/mol  logS: -2.09614  SlogP: 0.7563  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0415678  Sterimol/B1: 2.31032  Sterimol/B2: 3.09242  Sterimol/B3: 3.11001
  Sterimol/B4: 6.0966  Sterimol/L: 14.7806 
 
 Surface and Volume Properties
  Accessible surface: 450.771  Positive charged surface: 327.938  Negative charged surface: 122.832  Volume: 196
  Hydrophobic surface: 290.775  Hydrophilic surface: 159.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.