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PUBCHEM-ZINC05921885

 MMsINC code: MMs03444223
Type: Neutral
Formula: C9H12O3S2
SMILES:   S(CC)c1ccc(OS(=O)(=O)C)cc1
InChI:   InChI=1/C9H12O3S2/c1-3-13-9-6-4-8(5-7-9)12-14(2,10)11/h4-7H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.324 g/mol  logS: -3.00696  SlogP: 2.137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448158  Sterimol/B1: 2.89188  Sterimol/B2: 3.15082  Sterimol/B3: 3.16744
  Sterimol/B4: 4.99191  Sterimol/L: 13.8754 
 
 Surface and Volume Properties
  Accessible surface: 420.125  Positive charged surface: 213.126  Negative charged surface: 206.999  Volume: 201
  Hydrophobic surface: 279.274  Hydrophilic surface: 140.851
 
 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.