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ENAMINE-ZINC02632106

 MMsINC code: MMs01262999
Type: Neutral
Formula: C26H24N4O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)COc2ccccc2-c2ccccc2)cc
1
InChI:   InChI=1/C26H24N4O4S/c1-18-16-19(2)28-26(27-18)30-35(32,33)22-14-12-21(13-15-22)29-25(31)17-34-24-11-7-6-10-23(24)20-8-4-3-5-9-20/h3-16H,17H2,1-2H3,(H,29,31)(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.568 g/mol  logS: -7.65129  SlogP: 4.57874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375827  Sterimol/B1: 2.55085  Sterimol/B2: 3.91478  Sterimol/B3: 5.77459
  Sterimol/B4: 8.21181  Sterimol/L: 21.1366 
 
 Surface and Volume Properties
  Accessible surface: 777.528  Positive charged surface: 444.365  Negative charged surface: 328.995  Volume: 447.375
  Hydrophobic surface: 626.258  Hydrophilic surface: 151.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.