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NCID-ZINC04775603

 MMsINC code: MMs02404126
Type: Neutral
Formula: C18H16Br2N8O2S
SMILES:   Brc1ccc(NC(NC(Nc2ccc(S(=O)(=O)Nc3ncc(Br)cn3)cc2)=N)=N)cc1
InChI:   InChI=1/C18H16Br2N8O2S/c19-11-1-3-13(4-2-11)25-16(21)27-17(22)26-14-5-7-15(8-6-14)31(29,30)28-18-23-9-12(20)10-24-18/h1-10H,(H,23,24,28)(H5,21,22,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.254 g/mol  logS: -7.22932  SlogP: 3.78554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830105  Sterimol/B1: 2.48721  Sterimol/B2: 4.45116  Sterimol/B3: 4.67313
  Sterimol/B4: 9.29226  Sterimol/L: 20.4276 
 
 Surface and Volume Properties
  Accessible surface: 735.277  Positive charged surface: 342.548  Negative charged surface: 392.73  Volume: 409.25
  Hydrophobic surface: 494.197  Hydrophilic surface: 241.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.