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NCID-ZINC04362781

 MMsINC code: MMs02383987
Type: Neutral
Formula: C18H17BrN8O2S
SMILES:   Brc1ccc(NC(NC(Nc2ccc(S(=O)(=O)Nc3nccnc3)cc2)=N)=N)cc1
InChI:   InChI=1/C18H17BrN8O2S/c19-12-1-3-13(4-2-12)24-17(20)26-18(21)25-14-5-7-15(8-6-14)30(28,29)27-16-11-22-9-10-23-16/h1-11H,(H,23,27)(H5,20,21,24,25,26)

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Potential Energy
Epot(MMFF94)=59.9412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.358 g/mol  logS: -4.42931  SlogP: 3.02304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423722  Sterimol/B1: 3.41423  Sterimol/B2: 3.55079  Sterimol/B3: 3.94277
  Sterimol/B4: 8.51568  Sterimol/L: 17.849 
 
 Surface and Volume Properties
  Accessible surface: 700.619  Positive charged surface: 394.893  Negative charged surface: 305.726  Volume: 384.75
  Hydrophobic surface: 462.633  Hydrophilic surface: 237.986
 
 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: 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.