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PUBCHEM-ZINC05715593

 MMsINC code: MMs03356754
Type: Neutral
Formula: C10H20NS+
SMILES:   S(CC)C#C[N+](CC)(CC)CC
InChI:   InChI=1/C10H20NS/c1-5-11(6-2,7-3)9-10-12-8-4/h5-8H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.343 g/mol  logS: -2.69893  SlogP: 2.53441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119155  Sterimol/B1: 2.25361  Sterimol/B2: 3.48104  Sterimol/B3: 3.80294
  Sterimol/B4: 7.08473  Sterimol/L: 12.5599 
 
 Surface and Volume Properties
  Accessible surface: 427.666  Positive charged surface: 306.281  Negative charged surface: 121.385  Volume: 211.25
  Hydrophobic surface: 289.649  Hydrophilic surface: 138.017
 
 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.