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APOLLO-ZINC00101129

 MMsINC code: MMs00042718
Type: Neutral
Formula: C9H10NS+
SMILES:   s1c2c([n+](C)c1C)cccc2
InChI:   InChI=1/C9H10NS/c1-7-10(2)8-5-3-4-6-9(8)11-7/h3-6H,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.252 g/mol  logS: -1.9319  SlogP: 2.39342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254717  Sterimol/B1: 2.51212  Sterimol/B2: 2.51446  Sterimol/B3: 3.49602
  Sterimol/B4: 4.66395  Sterimol/L: 10.7504 
 
 Surface and Volume Properties
  Accessible surface: 344.787  Positive charged surface: 211.63  Negative charged surface: 133.157  Volume: 163.25
  Hydrophobic surface: 317.533  Hydrophilic surface: 27.254
 
 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.