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KEYORGANICS-ZINC01396995

 MMsINC code: MMs02103810
Type: Neutral
Formula: C6H6O3S
SMILES:   s1ccc(OC)c1C(O)=O
InChI:   InChI=1/C6H6O3S/c1-9-4-2-3-10-5(4)6(7)8/h2-3H,1H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.177 g/mol  logS: -1.21133  SlogP: 1.4549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225639  Sterimol/B1: 2.37309  Sterimol/B2: 2.37602  Sterimol/B3: 2.53709
  Sterimol/B4: 6.11582  Sterimol/L: 9.51784 
 
 Surface and Volume Properties
  Accessible surface: 322.454  Positive charged surface: 180.884  Negative charged surface: 141.57  Volume: 133.125
  Hydrophobic surface: 221.843  Hydrophilic surface: 100.611
 
 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


MMs02103811
KEYORGANICS-ZINC01396995