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PUBCHEM-ZINC04984712

 MMsINC code: MMs03187854
Type: Neutral
Formula: C8H18N2O6S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)C)C(OC)C1OC)C
InChI:   InChI=1/C8H18N2O6S2/c1-15-7-8(16-2)10(18(4,13)14)6-5-9(7)17(3,11)12/h7-8H,5-6H2,1-4H3/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.372 g/mol  logS: 0.4458  SlogP: -1.5318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.480832  Sterimol/B1: 2.13077  Sterimol/B2: 2.57378  Sterimol/B3: 6.19217
  Sterimol/B4: 7.10829  Sterimol/L: 11.7588 
 
 Surface and Volume Properties
  Accessible surface: 453.843  Positive charged surface: 308.759  Negative charged surface: 145.083  Volume: 245.625
  Hydrophobic surface: 338.664  Hydrophilic surface: 115.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.