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PUBCHEM-ZINC00973684

 MMsINC code: MMs02747142
Type: Neutral
Formula: C6H4BrN3S
SMILES:   Brc1ccc2nsnc2c1N
InChI:   InChI=1/C6H4BrN3S/c7-3-1-2-4-6(5(3)8)10-11-9-4/h1-2H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.089 g/mol  logS: -2.7059  SlogP: 2.036  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.60071e-07  Sterimol/B1: 2.18393  Sterimol/B2: 2.18607  Sterimol/B3: 3.02078
  Sterimol/B4: 5.78862  Sterimol/L: 9.6012 
 
 Surface and Volume Properties
  Accessible surface: 333.576  Positive charged surface: 168.024  Negative charged surface: 165.552  Volume: 154.5
  Hydrophobic surface: 170.914  Hydrophilic surface: 162.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.