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NCID-ZINC04362782

 MMsINC code: MMs02383988
Type: Neutral
Formula: C18H17BrN8O2S
SMILES:   Brc1ccc(NC(NC(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)=N)=N)cc1
InChI:   InChI=1/C18H17BrN8O2S/c19-12-2-4-13(5-3-12)24-16(20)26-17(21)25-14-6-8-15(9-7-14)30(28,29)27-18-22-10-1-11-23-18/h1-11H,(H,22,23,27)(H5,20,21,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.358 g/mol  logS: -6.13893  SlogP: 3.02304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360712  Sterimol/B1: 2.41678  Sterimol/B2: 3.00045  Sterimol/B3: 3.47222
  Sterimol/B4: 9.02632  Sterimol/L: 18.2696 
 
 Surface and Volume Properties
  Accessible surface: 689.499  Positive charged surface: 368.989  Negative charged surface: 320.51  Volume: 384.375
  Hydrophobic surface: 454.721  Hydrophilic surface: 234.778
 
 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.