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APOLLO-ZINC00166970

MMsINC code: MMs00048235

Type: Tautomer
Formula: C5H6BrNS
SMILES:   Brc1sccc1CN
InChI:   InChI=1/C5H6BrNS/c6-5-4(3-7)1-2-8-5/h1-2H,3,7H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=11.2629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.08 g/mol  logS: -2.1052  SlogP: 2.2357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997716  Sterimol/B1: 2.56287  Sterimol/B2: 2.73861  Sterimol/B3: 2.797
  Sterimol/B4: 5.66256  Sterimol/L: 9.12389 
 
 Surface and Volume Properties
  Accessible surface: 314.369  Positive charged surface: 124.667  Negative charged surface: 189.702  Volume: 138.125
  Hydrophobic surface: 249.546  Hydrophilic surface: 64.823
 
 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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MMs00048234
APOLLO-ZINC00166970