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ENAMINE-ZINC03447783

 MMsINC code: MMs01448446
Type: Neutral
Formula: C15H14BrN5O3S
SMILES:   Brc1cc(S(=O)(=O)Nc2cccc(-n3nnnc3)c2C)ccc1OC
InChI:   InChI=1/C15H14BrN5O3S/c1-10-13(4-3-5-14(10)21-9-17-19-20-21)18-25(22,23)11-6-7-15(24-2)12(16)8-11/h3-9,18H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.279 g/mol  logS: -4.01641  SlogP: 2.54262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219152  Sterimol/B1: 2.20695  Sterimol/B2: 4.92916  Sterimol/B3: 5.68525
  Sterimol/B4: 7.58627  Sterimol/L: 14.3296 
 
 Surface and Volume Properties
  Accessible surface: 568.438  Positive charged surface: 265.237  Negative charged surface: 270.224  Volume: 324.875
  Hydrophobic surface: 449.8  Hydrophilic surface: 118.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.