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CHEMBRIDGE-ZINC00317513

 MMsINC code: MMs00607944
Type: Neutral
Formula: C8H8BrN2S+
SMILES:   Brc1cc2[nH]c(SC)[nH+]c2cc1
InChI:   InChI=1/C8H7BrN2S/c1-12-8-10-6-3-2-5(9)4-7(6)11-8/h2-4H,1H3,(H,10,11)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.601843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.136 g/mol  logS: -4.49372  SlogP: 2.4664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507528  Sterimol/B1: 2.20026  Sterimol/B2: 3.86404  Sterimol/B3: 3.87332
  Sterimol/B4: 4.15958  Sterimol/L: 13.0868 
 
 Surface and Volume Properties
  Accessible surface: 398.676  Positive charged surface: 183.606  Negative charged surface: 215.07  Volume: 186.25
  Hydrophobic surface: 283.677  Hydrophilic surface: 114.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00607945
CHEMBRIDGE-ZINC00317513