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PUBCHEM-ZINC00392780

 MMsINC code: MMs02672288
Type: Neutral
Formula: C10H10NS+
SMILES:   s1c2c([n+](c1)CC=C)cccc2
InChI:   InChI=1/C10H10NS/c1-2-7-11-8-12-10-6-4-3-5-9(10)11/h2-6,8H,1,7H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.263 g/mol  logS: -2.43584  SlogP: 2.6412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765398  Sterimol/B1: 2.35913  Sterimol/B2: 3.33709  Sterimol/B3: 3.65064
  Sterimol/B4: 5.52262  Sterimol/L: 11.5249 
 
 Surface and Volume Properties
  Accessible surface: 370.3  Positive charged surface: 206.789  Negative charged surface: 163.511  Volume: 177.75
  Hydrophobic surface: 290.839  Hydrophilic surface: 79.461
 
 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.