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PUBCHEM-ZINC04530299

 MMsINC code: MMs03129416
Type: Neutral
Formula: C2H6O2S2
SMILES:   S(S)(=O)(=O)CC
InChI:   InChI=1/C2H6O2S2/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.44034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.2 g/mol  logS: -1.1293  SlogP: 0.2659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15603  Sterimol/B1: 2.73572  Sterimol/B2: 3.04625  Sterimol/B3: 3.04788
  Sterimol/B4: 3.23626  Sterimol/L: 9.04438 
 
 Surface and Volume Properties
  Accessible surface: 264.93  Positive charged surface: 119.67  Negative charged surface: 145.26  Volume: 98.625
  Hydrophobic surface: 122.79  Hydrophilic surface: 142.14
 
 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.