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KEYORGANICS-ZINC01390849

 MMsINC code: MMs02099568
Type: Neutral
Formula: C7H8O3S
SMILES:   S(=O)(=O)(C)c1ccccc1O
InChI:   InChI=1/C7H8O3S/c1-11(9,10)7-5-3-2-4-6(7)8/h2-5,8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.204 g/mol  logS: -1.16362  SlogP: 0.7957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111966  Sterimol/B1: 2.42439  Sterimol/B2: 3.71273  Sterimol/B3: 3.98004
  Sterimol/B4: 4.39856  Sterimol/L: 10.332 
 
 Surface and Volume Properties
  Accessible surface: 328.07  Positive charged surface: 156.971  Negative charged surface: 171.1  Volume: 144.75
  Hydrophobic surface: 229.36  Hydrophilic surface: 98.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.