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ENAMINE-ZINC03271336

 MMsINC code: MMs01342759
Type: Neutral
Formula: C19H15NO5S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(OCC(=O)c1ccccc1)=O
InChI:   InChI=1/C19H15NO5S2/c21-17(14-7-2-1-3-8-14)13-25-19(22)15-9-4-5-10-16(15)20-27(23,24)18-11-6-12-26-18/h1-12,20H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.463 g/mol  logS: -5.49271  SlogP: 3.5886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888361  Sterimol/B1: 4.29225  Sterimol/B2: 4.3935  Sterimol/B3: 4.89929
  Sterimol/B4: 6.67974  Sterimol/L: 16.8959 
 
 Surface and Volume Properties
  Accessible surface: 621.69  Positive charged surface: 296.782  Negative charged surface: 324.908  Volume: 343.25
  Hydrophobic surface: 486.908  Hydrophilic surface: 134.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.