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NCID-ZINC04878885

 MMsINC code: MMs02411737
Type: Neutral
Formula: C10H9Br2N7O3S
SMILES:   Brc1cc(S(=O)(=O)N)cc(Br)c1N=NC=1C(=O)NC(=NC=1N)N
InChI:   InChI=1/C10H9Br2N7O3S/c11-4-1-3(23(15,21)22)2-5(12)6(4)18-19-7-8(13)16-10(14)17-9(7)20/h1-2H,(H2,15,21,22)(H5,13,14,16,17,20)/b19-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.102 g/mol  logS: -4.99615  SlogP: 0.515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167493  Sterimol/B1: 2.52198  Sterimol/B2: 3.53626  Sterimol/B3: 3.59573
  Sterimol/B4: 6.48947  Sterimol/L: 16.7687 
 
 Surface and Volume Properties
  Accessible surface: 542.944  Positive charged surface: 251.604  Negative charged surface: 291.341  Volume: 293.75
  Hydrophobic surface: 213.173  Hydrophilic surface: 329.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Ions/Tautomers related molecules


MMs02411738
NCID-ZINC04878885