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CHEMDIV-ZINC03913635

 MMsINC code: MMs00921503
Type: Neutral
Formula: C8H6O3S
SMILES:   S1c2cc(OC)ccc2OC1=O
InChI:   InChI=1/C8H6O3S/c1-10-5-2-3-6-7(4-5)12-8(9)11-6/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.199 g/mol  logS: -2.82365  SlogP: 2.2997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128741  Sterimol/B1: 2.37384  Sterimol/B2: 2.37528  Sterimol/B3: 3.81216
  Sterimol/B4: 4.04876  Sterimol/L: 12.561 
 
 Surface and Volume Properties
  Accessible surface: 349.11  Positive charged surface: 189.585  Negative charged surface: 159.524  Volume: 153
  Hydrophobic surface: 213.806  Hydrophilic surface: 135.304
 
 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.