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NCID-ZINC01641197

 MMsINC code: MMs02283203
Type: Neutral
Formula: C5H12O2S2
SMILES:   S(CCO)CSCCO
InChI:   InChI=1/C5H12O2S2/c6-1-3-8-5-9-4-2-7/h6-7H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.281 g/mol  logS: -0.87472  SlogP: 0.3949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610078  Sterimol/B1: 2.37408  Sterimol/B2: 2.77831  Sterimol/B3: 3.51225
  Sterimol/B4: 4.68526  Sterimol/L: 12.4503 
 
 Surface and Volume Properties
  Accessible surface: 375.404  Positive charged surface: 273.737  Negative charged surface: 101.667  Volume: 155.75
  Hydrophobic surface: 196.441  Hydrophilic surface: 178.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.