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CHEMBRIDGE-ZINC01126671

 MMsINC code: MMs00665934
Type: Neutral
Formula: C13H11BrN4OS
SMILES:   Brc1cc(cnc1)C(=O)NC(=S)Nc1ncccc1C
InChI:   InChI=1/C13H11BrN4OS/c1-8-3-2-4-16-11(8)17-13(20)18-12(19)9-5-10(14)7-15-6-9/h2-7H,1H3,(H2,16,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.228 g/mol  logS: -3.8642  SlogP: 2.67432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00308965  Sterimol/B1: 1.969  Sterimol/B2: 2.33527  Sterimol/B3: 2.51205
  Sterimol/B4: 6.76872  Sterimol/L: 17.0961 
 
 Surface and Volume Properties
  Accessible surface: 526.864  Positive charged surface: 278.797  Negative charged surface: 248.067  Volume: 273.5
  Hydrophobic surface: 401.382  Hydrophilic surface: 125.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.