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ENAMINE-ZINC03431189

 MMsINC code: MMs01437704
Type: Neutral
Formula: C25H26N2O6S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OCC(=O)NCc1ccc(cc1)C)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C25H26N2O6S/c1-3-32-20-12-14-21(15-13-20)34(30,31)27-23-7-5-4-6-22(23)25(29)33-17-24(28)26-16-19-10-8-18(2)9-11-19/h4-15,27H,3,16-17H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.557 g/mol  logS: -6.22043  SlogP: 3.93412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753566  Sterimol/B1: 2.06045  Sterimol/B2: 3.58176  Sterimol/B3: 7.03558
  Sterimol/B4: 10.1889  Sterimol/L: 21.0345 
 
 Surface and Volume Properties
  Accessible surface: 809.936  Positive charged surface: 486.961  Negative charged surface: 322.975  Volume: 444.875
  Hydrophobic surface: 627.588  Hydrophilic surface: 182.348
 
 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.