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SYNCHEM-ZINC04204386

 MMsINC code: MMs03944325
Type: Neutral
Formula: C6H4O2S
SMILES:   s1cccc1C(=O)C=O
InChI:   InChI=1/C6H4O2S/c7-4-5(8)6-2-1-3-9-6/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.162 g/mol  logS: -1.52901  SlogP: 1.1297  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.63513e-07  Sterimol/B1: 2.18403  Sterimol/B2: 2.18597  Sterimol/B3: 3.21563
  Sterimol/B4: 4.04318  Sterimol/L: 10.051 
 
 Surface and Volume Properties
  Accessible surface: 291.689  Positive charged surface: 116.73  Negative charged surface: 174.96  Volume: 119.125
  Hydrophobic surface: 182.35  Hydrophilic surface: 109.339
 
 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.