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ENAMINE-ZINC03230956

 MMsINC code: MMs01319044
Type: Neutral
Formula: C27H27NO4S2
SMILES:   s1cccc1S(=O)(=O)N(Cc1ccccc1)CC(O)COC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H27NO4S2/c29-25(21-32-27(23-13-6-2-7-14-23)24-15-8-3-9-16-24)20-28(19-22-11-4-1-5-12-22)34(30,31)26-17-10-18-33-26/h1-18,25,27,29H,19-21H2/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=113.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.648 g/mol  logS: -6.50725  SlogP: 5.468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968961  Sterimol/B1: 3.66155  Sterimol/B2: 4.09786  Sterimol/B3: 4.70122
  Sterimol/B4: 7.64166  Sterimol/L: 17.8173 
 
 Surface and Volume Properties
  Accessible surface: 758.98  Positive charged surface: 404.995  Negative charged surface: 353.985  Volume: 465.125
  Hydrophobic surface: 676.184  Hydrophilic surface: 82.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.