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ASINEX-ZINC00176861

 MMsINC code: MMs00085211
Type: Neutral
Formula: C10H12BrN2S+
SMILES:   Brc1cc2[nH+]c(SC(C)C)[nH]c2cc1
InChI:   InChI=1/C10H11BrN2S/c1-6(2)14-10-12-8-4-3-7(11)5-9(8)13-10/h3-6H,1-2H3,(H,12,13)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.65529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.19 g/mol  logS: -5.14814  SlogP: 3.245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591774  Sterimol/B1: 2.45522  Sterimol/B2: 2.66796  Sterimol/B3: 4.44398
  Sterimol/B4: 5.289  Sterimol/L: 14.0214 
 
 Surface and Volume Properties
  Accessible surface: 452.378  Positive charged surface: 235.218  Negative charged surface: 217.16  Volume: 220.25
  Hydrophobic surface: 317.801  Hydrophilic surface: 134.577
 
 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


MMs00085212
ASINEX-ZINC00176861