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ENAMINE-ZINC02659453

 MMsINC code: MMs01281197
Type: Neutral
Formula: C20H22N2O6S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(C(OCC(=O)NCc2ccccc2)=O)c(O)cc1
InChI:   InChI=1/C20H22N2O6S/c23-18-9-8-16(29(26,27)22-10-4-5-11-22)12-17(18)20(25)28-14-19(24)21-13-15-6-2-1-3-7-15/h1-3,6-9,12,23H,4-5,10-11,13-14H2,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.47 g/mol  logS: -3.81107  SlogP: 1.9163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452071  Sterimol/B1: 3.24142  Sterimol/B2: 4.6965  Sterimol/B3: 4.73535
  Sterimol/B4: 7.02482  Sterimol/L: 19.7004 
 
 Surface and Volume Properties
  Accessible surface: 708.956  Positive charged surface: 440.723  Negative charged surface: 268.233  Volume: 371.25
  Hydrophobic surface: 519.214  Hydrophilic surface: 189.742
 
 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.