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PUBCHEM-ZINC00394184

 MMsINC code: MMs02672675
Type: Neutral
Formula: C7H12NS+
SMILES:   s1cc([n+](CC)c1C)C
InChI:   InChI=1/C7H12NS/c1-4-8-6(2)5-9-7(8)3/h5H,4H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.246 g/mol  logS: -0.75702  SlogP: 1.93874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154046  Sterimol/B1: 2.09457  Sterimol/B2: 2.50529  Sterimol/B3: 3.39302
  Sterimol/B4: 6.79819  Sterimol/L: 9.11781 
 
 Surface and Volume Properties
  Accessible surface: 328.081  Positive charged surface: 195.049  Negative charged surface: 133.032  Volume: 149.375
  Hydrophobic surface: 297.034  Hydrophilic surface: 31.047
 
 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.