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PUBCHEM-ZINC05438385

 MMsINC code: MMs03269364
Type: Neutral
Formula: C5H8OS2
SMILES:   S1CC1CSC(=O)C
InChI:   InChI=1/C5H8OS2/c1-4(6)7-2-5-3-8-5/h5H,2-3H2,1H3/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.25 g/mol  logS: -2.11781  SlogP: 1.3815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529888  Sterimol/B1: 2.37274  Sterimol/B2: 2.87695  Sterimol/B3: 3.39039
  Sterimol/B4: 3.70202  Sterimol/L: 11.1254 
 
 Surface and Volume Properties
  Accessible surface: 330.728  Positive charged surface: 160.264  Negative charged surface: 170.464  Volume: 136.25
  Hydrophobic surface: 198.94  Hydrophilic surface: 131.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.