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CHEMBRIDGE-ZINC00137444

 MMsINC code: MMs00590830
Type: Neutral
Formula: C10H9BrN2S
SMILES:   Brc1ccc(cc1)Cc1sc(nc1)N
InChI:   InChI=1/C10H9BrN2S/c11-8-3-1-7(2-4-8)5-9-6-13-10(12)14-9/h1-4,6H,5H2,(H2,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.166 g/mol  logS: -3.62337  SlogP: 3.07857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14763  Sterimol/B1: 2.93724  Sterimol/B2: 3.0672  Sterimol/B3: 4.76903
  Sterimol/B4: 4.77695  Sterimol/L: 13.4301 
 
 Surface and Volume Properties
  Accessible surface: 426.15  Positive charged surface: 210.379  Negative charged surface: 215.772  Volume: 210.25
  Hydrophobic surface: 328.828  Hydrophilic surface: 97.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.