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PUBCHEM-ZINC00270961

 MMsINC code: MMs02648625
Type: Neutral
Formula: C9H14O2S2
SMILES:   s1c(ccc1S(=O)(=O)C(C)(C)C)C
InChI:   InChI=1/C9H14O2S2/c1-7-5-6-8(12-7)13(10,11)9(2,3)4/h5-6H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.341 g/mol  logS: -2.7856  SlogP: 2.62872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133714  Sterimol/B1: 3.02047  Sterimol/B2: 3.39554  Sterimol/B3: 4.33809
  Sterimol/B4: 4.50185  Sterimol/L: 12.0853 
 
 Surface and Volume Properties
  Accessible surface: 395.034  Positive charged surface: 207.449  Negative charged surface: 187.585  Volume: 198.75
  Hydrophobic surface: 292.367  Hydrophilic surface: 102.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.