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PUBCHEM-ZINC05764618

 MMsINC code: MMs03378147
Type: Neutral
Formula: C8H21NS+2
SMILES:   [S+](CCC[N+](C)(C)C)(C)C
InChI:   InChI=1/C8H21NS/c1-9(2,3)7-6-8-10(4)5/h6-8H2,1-5H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.329 g/mol  logS: -0.42132  SlogP: 0.9606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112543  Sterimol/B1: 2.02828  Sterimol/B2: 3.2596  Sterimol/B3: 3.89669
  Sterimol/B4: 4.7274  Sterimol/L: 12.4859 
 
 Surface and Volume Properties
  Accessible surface: 400.884  Positive charged surface: 349.85  Negative charged surface: 51.0339  Volume: 190.25
  Hydrophobic surface: 279.632  Hydrophilic surface: 121.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.