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APOLLO-ZINC00166970

MMsINC code: MMs00048234

Type: Neutral
Formula: C5H7BrNS+
SMILES:   Brc1sccc1C[NH3+]
InChI:   InChI=1/C5H6BrNS/c6-5-4(3-7)1-2-8-5/h1-2H,3,7H2/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-0.196622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.088 g/mol  logS: -2.08081  SlogP: 1.5189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125853  Sterimol/B1: 2.56093  Sterimol/B2: 2.71843  Sterimol/B3: 2.7814
  Sterimol/B4: 5.96932  Sterimol/L: 9.26766 
 
 Surface and Volume Properties
  Accessible surface: 314.566  Positive charged surface: 148.894  Negative charged surface: 165.672  Volume: 139.75
  Hydrophobic surface: 241.967  Hydrophilic surface: 72.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00048235
APOLLO-ZINC00166970