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CHEMBRIDGE-ZINC02871027

 MMsINC code: MMs00730245
Type: Neutral
Formula: C11H14NS+
SMILES:   s1c2c([n+](C)c1CCC)cccc2
InChI:   InChI=1/C11H14NS/c1-3-6-11-12(2)9-7-4-5-8-10(9)13-11/h4-5,7-8H,3,6H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.306 g/mol  logS: -2.64889  SlogP: 3.03747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504454  Sterimol/B1: 2.44229  Sterimol/B2: 3.25308  Sterimol/B3: 3.89403
  Sterimol/B4: 4.22775  Sterimol/L: 12.8994 
 
 Surface and Volume Properties
  Accessible surface: 400.253  Positive charged surface: 262.92  Negative charged surface: 137.332  Volume: 199
  Hydrophobic surface: 351.579  Hydrophilic surface: 48.674
 
 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.