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ENAMINE-ZINC03314688

 MMsINC code: MMs01366130
Type: Neutral
Formula: C21H23NO5S2
SMILES:   s1cccc1S(=O)(=O)N(CCOc1ccc(OCC)cc1)c1ccccc1OC
InChI:   InChI=1/C21H23NO5S2/c1-3-26-17-10-12-18(13-11-17)27-15-14-22(19-7-4-5-8-20(19)25-2)29(23,24)21-9-6-16-28-21/h4-13,16H,3,14-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.549 g/mol  logS: -5.36  SlogP: 4.4297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190842  Sterimol/B1: 4.1163  Sterimol/B2: 5.15924  Sterimol/B3: 5.19641
  Sterimol/B4: 6.24999  Sterimol/L: 16.1194 
 
 Surface and Volume Properties
  Accessible surface: 636.005  Positive charged surface: 385.501  Negative charged surface: 250.504  Volume: 394
  Hydrophobic surface: 547.605  Hydrophilic surface: 88.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.