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PUBCHEM-ZINC02387142

 MMsINC code: MMs02886621
Type: Neutral
Formula: C5H12O2S2
SMILES:   S(SCCCC)(=O)(=O)C
InChI:   InChI=1/C5H12O2S2/c1-3-4-5-8-9(2,6)7/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.54982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.281 g/mol  logS: -1.84971  SlogP: 1.4793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137172  Sterimol/B1: 2.67634  Sterimol/B2: 2.67989  Sterimol/B3: 3.98009
  Sterimol/B4: 4.35352  Sterimol/L: 10.9623 
 
 Surface and Volume Properties
  Accessible surface: 348.016  Positive charged surface: 196.159  Negative charged surface: 151.856  Volume: 152.75
  Hydrophobic surface: 222.274  Hydrophilic surface: 125.742
 
 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.