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CHEMBRIDGE-ZINC00272730

 MMsINC code: MMs00599658
Type: Neutral
Formula: C14H12NS+
SMILES:   s1c2c([n+](C)c1-c1ccccc1)cccc2
InChI:   InChI=1/C14H12NS/c1-15-12-9-5-6-10-13(12)16-14(15)11-7-3-2-4-8-11/h2-10H,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.323 g/mol  logS: -4.62527  SlogP: 3.752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412028  Sterimol/B1: 2.06  Sterimol/B2: 2.19859  Sterimol/B3: 3.34374
  Sterimol/B4: 5.94387  Sterimol/L: 14.0669 
 
 Surface and Volume Properties
  Accessible surface: 428.04  Positive charged surface: 241.201  Negative charged surface: 186.839  Volume: 224.75
  Hydrophobic surface: 398.509  Hydrophilic surface: 29.531
 
 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.