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ASINEX-ZINC04008229

 MMsINC code: MMs00295813
Type: Neutral
Formula: C7H16N2O4S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)C)CC1)CC
InChI:   InChI=1/C7H16N2O4S2/c1-3-15(12,13)9-6-4-8(5-7-9)14(2,10)11/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.347 g/mol  logS: 0.16533  SlogP: -1.0867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853378  Sterimol/B1: 3.24677  Sterimol/B2: 3.43816  Sterimol/B3: 3.58489
  Sterimol/B4: 3.58643  Sterimol/L: 14.2233 
 
 Surface and Volume Properties
  Accessible surface: 429.643  Positive charged surface: 268.975  Negative charged surface: 160.668  Volume: 211
  Hydrophobic surface: 291.382  Hydrophilic surface: 138.261
 
 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.