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ACROSORGANICS-ZINC00042388

 MMsINC code: MMs00003000
Type: Neutral
Formula: C6H4O2S
SMILES:   s1c(ccc1C=O)C=O
InChI:   InChI=1/C6H4O2S/c7-3-5-1-2-6(4-8)9-5/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.162 g/mol  logS: -1.35669  SlogP: 1.3731  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.23302e-07  Sterimol/B1: 2.1832  Sterimol/B2: 2.1868  Sterimol/B3: 2.39516
  Sterimol/B4: 4.66006  Sterimol/L: 9.76272 
 
 Surface and Volume Properties
  Accessible surface: 293.804  Positive charged surface: 135.779  Negative charged surface: 158.026  Volume: 120.25
  Hydrophobic surface: 166.105  Hydrophilic surface: 127.699
 
 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.