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PUBCHEM-ZINC00019671

 MMsINC code: MMs02626748
Type: Neutral
Formula: C6H4O2S2
SMILES:   S1SC(=CC=C1C=O)C=O
InChI:   InChI=1/C6H4O2S2/c7-3-5-1-2-6(4-8)10-9-5/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.228 g/mol  logS: -3.0429  SlogP: 1.547  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0112081  Sterimol/B1: 2.4335  Sterimol/B2: 2.66273  Sterimol/B3: 2.74043
  Sterimol/B4: 4.83835  Sterimol/L: 10.9349 
 
 Surface and Volume Properties
  Accessible surface: 316.524  Positive charged surface: 138.1  Negative charged surface: 178.424  Volume: 137.5
  Hydrophobic surface: 190.607  Hydrophilic surface: 125.917
 
 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.