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APOLLO-ZINC00157928

 MMsINC code: MMs00044678
Type: Neutral
Formula: C13H9BrNS+
SMILES:   Brc1ccc(cc1)-c1[n+]2c(sc1)cccc2
InChI:   InChI=1/C13H9BrNS/c14-11-6-4-10(5-7-11)12-9-16-13-3-1-2-8-15(12)13/h1-9H/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.192 g/mol  logS: -5.33388  SlogP: 3.9163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272912  Sterimol/B1: 2.32658  Sterimol/B2: 2.91095  Sterimol/B3: 3.26118
  Sterimol/B4: 5.84646  Sterimol/L: 13.7427 
 
 Surface and Volume Properties
  Accessible surface: 442.512  Positive charged surface: 173.339  Negative charged surface: 269.173  Volume: 233.375
  Hydrophobic surface: 417.237  Hydrophilic surface: 25.275
 
 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: no related molecules available.