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PUBCHEM-ZINC03991718

MMsINC code: MMs03086375

Type: Neutral
Formula: C16H13BrN6O3S
SMILES:   Brc1cc(ccc1OS(=O)(=O)N)CN(n1cnnc1)c1ccc(cc1)C#N
InChI:   InChI=1/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.7478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.289 g/mol  logS: -5.04273  SlogP: 2.23088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182691  Sterimol/B1: 3.32515  Sterimol/B2: 4.53876  Sterimol/B3: 4.71557
  Sterimol/B4: 6.9692  Sterimol/L: 15.0872 
 
 Surface and Volume Properties
  Accessible surface: 594.238  Positive charged surface: 264.977  Negative charged surface: 329.261  Volume: 342
  Hydrophobic surface: 328.712  Hydrophilic surface: 265.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1

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Ions/Tautomers related molecules


MMs03086376
PUBCHEM-ZINC03991718