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ASINEX-ZINC06678642

 MMsINC code: MMs00442849
Type: Neutral
Formula: C13H14N2O4S2
SMILES:   s1cc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1C(=O)N
InChI:   InChI=1/C13H14N2O4S2/c1-2-19-10-5-3-9(4-6-10)15-21(17,18)11-7-12(13(14)16)20-8-11/h3-8,15H,2H2,1H3,(H2,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.397 g/mol  logS: -3.4831  SlogP: 2.0465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126221  Sterimol/B1: 4.09659  Sterimol/B2: 4.1253  Sterimol/B3: 4.83399
  Sterimol/B4: 6.32965  Sterimol/L: 13.8805 
 
 Surface and Volume Properties
  Accessible surface: 532.84  Positive charged surface: 286.453  Negative charged surface: 246.387  Volume: 274.75
  Hydrophobic surface: 314.883  Hydrophilic surface: 217.957
 
 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.