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PUBCHEM-ZINC00383804

 MMsINC code: MMs02668573
Type: Neutral
Formula: C13H13NO3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1O)C)c1ccccc1
InChI:   InChI=1/C13H13NO3S/c1-10-7-8-13(15)12(9-10)14-18(16,17)11-5-3-2-4-6-11/h2-9,14-15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.317 g/mol  logS: -3.15869  SlogP: 2.50142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259017  Sterimol/B1: 2.49579  Sterimol/B2: 3.89492  Sterimol/B3: 4.6025
  Sterimol/B4: 6.9609  Sterimol/L: 11.741 
 
 Surface and Volume Properties
  Accessible surface: 452.551  Positive charged surface: 235.957  Negative charged surface: 216.594  Volume: 234.125
  Hydrophobic surface: 330.009  Hydrophilic surface: 122.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.