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PUBCHEM-ZINC00710178

 MMsINC code: MMs02731915
Type: Neutral
Formula: C22H23BrN4O6S
SMILES:   Brc1c(OC)c(OC)c(OC)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nc(nc(c2)C)C)c
c1
InChI:   InChI=1/C22H23BrN4O6S/c1-12-10-18(25-13(2)24-12)27-34(29,30)15-8-6-14(7-9-15)26-22(28)16-11-17(31-3)20(32-4)21(33-5)19(16)23/h6-11H,1-5H3,(H,26,28)(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 551.418 g/mol  logS: -5.77804  SlogP: 3.93484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572007  Sterimol/B1: 2.32453  Sterimol/B2: 3.38385  Sterimol/B3: 6.20876
  Sterimol/B4: 8.61628  Sterimol/L: 19.6185 
 
 Surface and Volume Properties
  Accessible surface: 768.552  Positive charged surface: 492.394  Negative charged surface: 276.157  Volume: 445.875
  Hydrophobic surface: 622.132  Hydrophilic surface: 146.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.