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ENAMINE-ZINC03260630

 MMsINC code: MMs01336545
Type: Neutral
Formula: C32H28N4O3S
SMILES:   S(=O)(=O)(N1NC(=CC1c1cn(nc1-c1ccc(OC)cc1)-c1ccccc1)c1ccc(cc1
)C)c1ccccc1
InChI:   InChI=1/C32H28N4O3S/c1-23-13-15-24(16-14-23)30-21-31(36(33-30)40(37,38)28-11-7-4-8-12-28)29-22-35(26-9-5-3-6-10-26)34-32(29)25-17-19-27(39-2)20-18-25/h3-22,31,33H,1-2H3/t31-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.667 g/mol  logS: -8.14356  SlogP: 6.24312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.612395  Sterimol/B1: 2.55379  Sterimol/B2: 5.39494  Sterimol/B3: 10.7243
  Sterimol/B4: 10.9124  Sterimol/L: 17.2718 
 
 Surface and Volume Properties
  Accessible surface: 869.168  Positive charged surface: 470.201  Negative charged surface: 398.967  Volume: 519.625
  Hydrophobic surface: 782.298  Hydrophilic surface: 86.87
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.