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ENAMINE-ZINC02167094

 MMsINC code: MMs01248298
Type: Neutral
Formula: C8H8O3S
SMILES:   S(Oc1ccccc1)(=O)(=O)C=C
InChI:   InChI=1/C8H8O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.215 g/mol  logS: -1.92133  SlogP: 1.5387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054147  Sterimol/B1: 2.80934  Sterimol/B2: 3.03694  Sterimol/B3: 3.36034
  Sterimol/B4: 4.50202  Sterimol/L: 11.0492 
 
 Surface and Volume Properties
  Accessible surface: 352.911  Positive charged surface: 157.158  Negative charged surface: 195.753  Volume: 158.5
  Hydrophobic surface: 238.217  Hydrophilic surface: 114.694
 
 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.