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ENAMINE-ZINC03459292

 MMsINC code: MMs01456130
Type: Neutral
Formula: C25H26N2O5S
SMILES:   S(=O)(=O)(N(CC)c1ccccc1)c1cc(ccc1)C(OCC(=O)NCc1ccc(cc1)C)=O
InChI:   InChI=1/C25H26N2O5S/c1-3-27(22-9-5-4-6-10-22)33(30,31)23-11-7-8-21(16-23)25(29)32-18-24(28)26-17-20-14-12-19(2)13-15-20/h4-16H,3,17-18H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.558 g/mol  logS: -6.24563  SlogP: 3.94982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358102  Sterimol/B1: 2.49006  Sterimol/B2: 3.46957  Sterimol/B3: 5.28229
  Sterimol/B4: 7.50201  Sterimol/L: 24.4012 
 
 Surface and Volume Properties
  Accessible surface: 773.422  Positive charged surface: 441.135  Negative charged surface: 332.287  Volume: 437.625
  Hydrophobic surface: 607.637  Hydrophilic surface: 165.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.