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PUBCHEM-ZINC05246324

 MMsINC code: MMs03227388
Type: Neutral
Formula: C8H14O4S2
SMILES:   S(=O)(=O)(CCCC)C1C=CS(=O)(=O)C1
InChI:   InChI=1/C8H14O4S2/c1-2-3-5-14(11,12)8-4-6-13(9,10)7-8/h4,6,8H,2-3,5,7H2,1H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.328 g/mol  logS: -1.27849  SlogP: 0.512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064755  Sterimol/B1: 3.24292  Sterimol/B2: 3.30915  Sterimol/B3: 3.94293
  Sterimol/B4: 4.22076  Sterimol/L: 13.9153 
 
 Surface and Volume Properties
  Accessible surface: 420.361  Positive charged surface: 220.133  Negative charged surface: 200.229  Volume: 198.25
  Hydrophobic surface: 250.281  Hydrophilic surface: 170.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.