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KEYORGANICS-ZINC02556013

 MMsINC code: MMs02110638
Type: Neutral
Formula: C13H13NO4S2
SMILES:   s1ccc(NS(=O)(=O)c2ccc(cc2)C)c1C(OC)=O
InChI:   InChI=1/C13H13NO4S2/c1-9-3-5-10(6-4-9)20(16,17)14-11-7-8-19-12(11)13(15)18-2/h3-8,14H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.382 g/mol  logS: -3.70904  SlogP: 2.64392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237505  Sterimol/B1: 3.09861  Sterimol/B2: 3.29472  Sterimol/B3: 6.21983
  Sterimol/B4: 6.51371  Sterimol/L: 13.1689 
 
 Surface and Volume Properties
  Accessible surface: 505.954  Positive charged surface: 268.289  Negative charged surface: 237.665  Volume: 263
  Hydrophobic surface: 401.135  Hydrophilic surface: 104.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.