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PUBCHEM-ZINC02169038

 MMsINC code: MMs02879638
Type: Neutral
Formula: C8H10O4S2
SMILES:   S(=O)(=O)(C)c1ccc(S(=O)(=O)C)cc1
InChI:   InChI=1/C8H10O4S2/c1-13(9,10)7-3-5-8(6-4-7)14(2,11)12/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.296 g/mol  logS: -1.66626  SlogP: 0.4936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965982  Sterimol/B1: 2.69809  Sterimol/B2: 3.61614  Sterimol/B3: 3.61962
  Sterimol/B4: 4.05113  Sterimol/L: 12.9998 
 
 Surface and Volume Properties
  Accessible surface: 393.941  Positive charged surface: 174.714  Negative charged surface: 219.227  Volume: 186.375
  Hydrophobic surface: 260.056  Hydrophilic surface: 133.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.