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ASINEX-ZINC00036971

 MMsINC code: MMs00061784
Type: Neutral
Formula: C11H16N2O5S2
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NS(=O)(=O)C)cc1
InChI:   InChI=1/C11H16N2O5S2/c1-19(14,15)12-10-2-4-11(5-3-10)20(16,17)13-6-8-18-9-7-13/h2-5,12H,6-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.39 g/mol  logS: -1.4279  SlogP: 0.079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676533  Sterimol/B1: 2.82233  Sterimol/B2: 3.27994  Sterimol/B3: 4.25594
  Sterimol/B4: 4.61802  Sterimol/L: 14.9279 
 
 Surface and Volume Properties
  Accessible surface: 499.993  Positive charged surface: 306.634  Negative charged surface: 193.359  Volume: 261.5
  Hydrophobic surface: 338.759  Hydrophilic surface: 161.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.