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ENAMINE-ZINC03360619

 MMsINC code: MMs01395665
Type: Neutral
Formula: C19H16N2O5S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1cc2OCCOc2cc1
InChI:   InChI=1/C19H16N2O5S2/c22-19(20-13-7-8-16-17(12-13)26-10-9-25-16)14-4-1-2-5-15(14)21-28(23,24)18-6-3-11-27-18/h1-8,11-12,21H,9-10H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.478 g/mol  logS: -5.23132  SlogP: 3.5724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132054  Sterimol/B1: 2.4173  Sterimol/B2: 4.20382  Sterimol/B3: 4.63271
  Sterimol/B4: 8.4635  Sterimol/L: 16.053 
 
 Surface and Volume Properties
  Accessible surface: 630  Positive charged surface: 350.361  Negative charged surface: 279.639  Volume: 347.75
  Hydrophobic surface: 511.837  Hydrophilic surface: 118.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.