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ASINEX-ZINC00045562

 MMsINC code: MMs00063947
Type: Neutral
Formula: C14H12BrN2S+
SMILES:   Brc1ccc(cc1)CSc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C14H11BrN2S/c15-11-7-5-10(6-8-11)9-18-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9H2,(H,16,17)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.234 g/mol  logS: -6.26162  SlogP: 4.3032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151375  Sterimol/B1: 2.097  Sterimol/B2: 3.31114  Sterimol/B3: 3.88473
  Sterimol/B4: 4.72021  Sterimol/L: 17.4795 
 
 Surface and Volume Properties
  Accessible surface: 521.718  Positive charged surface: 257.193  Negative charged surface: 264.526  Volume: 265.875
  Hydrophobic surface: 411.491  Hydrophilic surface: 110.227
 
 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


MMs00063948
ASINEX-ZINC00045562