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PUBCHEM-ZINC05535194

 MMsINC code: MMs03300954
Type: Neutral
Formula: C9H21N2O6S2+
SMILES:   S(=O)(=O)(N(S(=O)(=O)C)CC(OCC[N+](C)(C)C)=O)C
InChI:   InChI=1/C9H21N2O6S2/c1-11(2,3)6-7-17-9(12)8-10(18(4,13)14)19(5,15)16/h6-8H2,1-5H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.407 g/mol  logS: 0.30822  SlogP: -1.543  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0904458  Sterimol/B1: 2.16789  Sterimol/B2: 4.13898  Sterimol/B3: 5.28234
  Sterimol/B4: 5.35711  Sterimol/L: 14.049 
 
 Surface and Volume Properties
  Accessible surface: 504.091  Positive charged surface: 351.667  Negative charged surface: 152.424  Volume: 266.625
  Hydrophobic surface: 324.094  Hydrophilic surface: 179.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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.