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NCID-ZINC01695362

 MMsINC code: MMs02326363
Type: Neutral
Formula: C6H4O2S
SMILES:   s1cc(cc1)C(=O)C=O
InChI:   InChI=1/C6H4O2S/c7-3-6(8)5-1-2-9-4-5/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.162 g/mol  logS: -1.37609  SlogP: 1.1297  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.05317e-07  Sterimol/B1: 2.18394  Sterimol/B2: 2.18606  Sterimol/B3: 2.92685
  Sterimol/B4: 4.67479  Sterimol/L: 10.2006 
 
 Surface and Volume Properties
  Accessible surface: 293.598  Positive charged surface: 105.727  Negative charged surface: 187.871  Volume: 120
  Hydrophobic surface: 182.973  Hydrophilic surface: 110.625
 
 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.