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ASINEX-ZINC06681506

 MMsINC code: MMs00444965
Type: Neutral
Formula: C14H14N2O5S2
SMILES:   s1cc(S(=O)(=O)Nc2ccc(cc2)C(OCC)=O)cc1C(=O)N
InChI:   InChI=1/C14H14N2O5S2/c1-2-21-14(18)9-3-5-10(6-4-9)16-23(19,20)11-7-12(13(15)17)22-8-11/h3-8,16H,2H2,1H3,(H2,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.407 g/mol  logS: -3.81445  SlogP: 1.8245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118746  Sterimol/B1: 3.29699  Sterimol/B2: 5.08877  Sterimol/B3: 5.28126
  Sterimol/B4: 6.02284  Sterimol/L: 14.9332 
 
 Surface and Volume Properties
  Accessible surface: 565.084  Positive charged surface: 299.348  Negative charged surface: 265.737  Volume: 293.625
  Hydrophobic surface: 314.593  Hydrophilic surface: 250.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.