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PUBCHEM-ZINC06071939

 MMsINC code: MMs03524804
Type: Neutral
Formula: C8H10O3S
SMILES:   S(OC)(=O)(=O)c1ccccc1C
InChI:   InChI=1/C8H10O3S/c1-7-5-3-4-6-8(7)12(9,10)11-2/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -1.9406  SlogP: 1.33012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064233  Sterimol/B1: 2.0484  Sterimol/B2: 2.82998  Sterimol/B3: 3.10911
  Sterimol/B4: 6.71184  Sterimol/L: 10.29 
 
 Surface and Volume Properties
  Accessible surface: 349.369  Positive charged surface: 189.415  Negative charged surface: 159.954  Volume: 161.5
  Hydrophobic surface: 279.047  Hydrophilic surface: 70.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.