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ENAMINE-ZINC03315672

 MMsINC code: MMs01366759
Type: Neutral
Formula: C19H18N2O4S2
SMILES:   s1cccc1CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1
InChI:   InChI=1/C19H18N2O4S2/c1-25-16-8-4-15(5-9-16)21-27(23,24)18-10-6-14(7-11-18)20-19(22)13-17-3-2-12-26-17/h2-12,21H,13H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.495 g/mol  logS: -4.93523  SlogP: 3.73867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872277  Sterimol/B1: 2.44911  Sterimol/B2: 3.97611  Sterimol/B3: 4.72163
  Sterimol/B4: 9.79399  Sterimol/L: 16.1499 
 
 Surface and Volume Properties
  Accessible surface: 653.539  Positive charged surface: 371.598  Negative charged surface: 281.941  Volume: 352.5
  Hydrophobic surface: 522.597  Hydrophilic surface: 130.942
 
 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.