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NCID-ZINC01715446

 MMsINC code: MMs02341308
Type: Neutral
Formula: C10H16NS+
SMILES:   s1cc([n+](c1)C1CCCCC1)C
InChI:   InChI=1/C10H16NS/c1-9-7-12-8-11(9)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.311 g/mol  logS: -1.90866  SlogP: 2.94472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221185  Sterimol/B1: 1.969  Sterimol/B2: 3.61906  Sterimol/B3: 3.63114
  Sterimol/B4: 6.1361  Sterimol/L: 11.4143 
 
 Surface and Volume Properties
  Accessible surface: 379.992  Positive charged surface: 250.568  Negative charged surface: 129.424  Volume: 192
  Hydrophobic surface: 367.471  Hydrophilic surface: 12.521
 
 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.