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ENAMINE-ZINC02627983

 MMsINC code: MMs01260204
Type: Neutral
Formula: C21H22N2O5S2
SMILES:   s1cccc1S(=O)(=O)N(CC(=O)Nc1ccc(OCC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C21H22N2O5S2/c1-3-28-19-10-6-16(7-11-19)22-20(24)15-23(17-8-12-18(27-2)13-9-17)30(25,26)21-5-4-14-29-21/h4-14H,3,15H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.548 g/mol  logS: -5.51171  SlogP: 3.9894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158719  Sterimol/B1: 3.3151  Sterimol/B2: 3.81814  Sterimol/B3: 6.02181
  Sterimol/B4: 6.86016  Sterimol/L: 18.6829 
 
 Surface and Volume Properties
  Accessible surface: 698.087  Positive charged surface: 418.685  Negative charged surface: 279.402  Volume: 396.375
  Hydrophobic surface: 570.89  Hydrophilic surface: 127.197
 
 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.