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NCID-ZINC05883642

 MMsINC code: MMs02509525
Type: Neutral
Formula: C12H8ClN2S+
SMILES:   Clc1ccc(Sc2ccccc2[N+]#N)cc1
InChI:   InChI=1/C12H8ClN2S/c13-9-5-7-10(8-6-9)16-12-4-2-1-3-11(12)15-14/h1-8H/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.729 g/mol  logS: -5.00505  SlogP: 4.97578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118572  Sterimol/B1: 2.78829  Sterimol/B2: 3.61682  Sterimol/B3: 3.70962
  Sterimol/B4: 6.56267  Sterimol/L: 13.5429 
 
 Surface and Volume Properties
  Accessible surface: 441.392  Positive charged surface: 164.53  Negative charged surface: 276.862  Volume: 218.125
  Hydrophobic surface: 353.198  Hydrophilic surface: 88.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.