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ENAMINE-ZINC03218732

 MMsINC code: MMs01312016
Type: Neutral
Formula: C26H32N2O4S
SMILES:   S(=O)(=O)(c1ccc(NC(=O)C2(CCCC2)C)cc1)c1ccc(NC(=O)C2(CCCC2)C)
cc1
InChI:   InChI=1/C26H32N2O4S/c1-25(15-3-4-16-25)23(29)27-19-7-11-21(12-8-19)33(31,32)22-13-9-20(10-14-22)28-24(30)26(2)17-5-6-18-26/h7-14H,3-6,15-18H2,1-2H3,(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.618 g/mol  logS: -6.83575  SlogP: 5.557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571287  Sterimol/B1: 2.42781  Sterimol/B2: 4.65716  Sterimol/B3: 6.01681
  Sterimol/B4: 6.40257  Sterimol/L: 21.5571 
 
 Surface and Volume Properties
  Accessible surface: 776.526  Positive charged surface: 479.672  Negative charged surface: 296.854  Volume: 451
  Hydrophobic surface: 641.857  Hydrophilic surface: 134.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.