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APOLLO-ZINC00160217

 MMsINC code: MMs00045736
Type: Neutral
Formula: C6H10NS+
SMILES:   s1cc([n+](C)c1C)C
InChI:   InChI=1/C6H10NS/c1-5-4-8-6(2)7(5)3/h4H,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.219 g/mol  logS: -0.42981  SlogP: 1.54864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686225  Sterimol/B1: 2.37391  Sterimol/B2: 2.51262  Sterimol/B3: 3.15561
  Sterimol/B4: 4.87786  Sterimol/L: 9.3223 
 
 Surface and Volume Properties
  Accessible surface: 307.107  Positive charged surface: 193.092  Negative charged surface: 114.015  Volume: 131.75
  Hydrophobic surface: 286.93  Hydrophilic surface: 20.177
 
 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.