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PUBCHEM-ZINC05113095

 MMsINC code: MMs03201468
Type: Ionized
Formula: C13H27N2S+
SMILES:   S(CCCCCCCCCCCC[NH3+])C#N
InChI:   InChI=1/C13H26N2S/c14-11-9-7-5-3-1-2-4-6-8-10-12-16-13-15/h1-12,14H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.45773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.439 g/mol  logS: -4.58112  SlogP: 3.34358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162839  Sterimol/B1: 2.37186  Sterimol/B2: 2.38728  Sterimol/B3: 2.82637
  Sterimol/B4: 3.35427  Sterimol/L: 22.6503 
 
 Surface and Volume Properties
  Accessible surface: 588.771  Positive charged surface: 465.358  Negative charged surface: 123.412  Volume: 280.375
  Hydrophobic surface: 383.738  Hydrophilic surface: 205.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03201467
PUBCHEM-ZINC05113095