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ENAMINE-ZINC03525615

 MMsINC code: MMs01491455
Type: Neutral
Formula: C20H24N2O6S2
SMILES:   s1cccc1S(=O)(=O)N1CCC(CC1)C(OCC(=O)Nc1cc(ccc1OC)C)=O
InChI:   InChI=1/C20H24N2O6S2/c1-14-5-6-17(27-2)16(12-14)21-18(23)13-28-20(24)15-7-9-22(10-8-15)30(25,26)19-4-3-11-29-19/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.552 g/mol  logS: -4.50121  SlogP: 2.64772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334823  Sterimol/B1: 2.04142  Sterimol/B2: 2.79464  Sterimol/B3: 5.02371
  Sterimol/B4: 8.29329  Sterimol/L: 21.5491 
 
 Surface and Volume Properties
  Accessible surface: 730.862  Positive charged surface: 456.432  Negative charged surface: 274.429  Volume: 396.75
  Hydrophobic surface: 596.822  Hydrophilic surface: 134.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.