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PUBCHEM-ZINC05298881

 MMsINC code: MMs03235466
Type: Neutral
Formula: C7H18NS+
SMILES:   SCC[N+](CC)(CC)C
InChI:   InChI=1/C7H17NS/c1-4-8(3,5-2)6-7-9/h4-7H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.294 g/mol  logS: -1.00093  SlogP: 1.4026  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.246589  Sterimol/B1: 3.02708  Sterimol/B2: 3.1587  Sterimol/B3: 3.5131
  Sterimol/B4: 4.82221  Sterimol/L: 11.0381 
 
 Surface and Volume Properties
  Accessible surface: 343.145  Positive charged surface: 249.048  Negative charged surface: 94.0971  Volume: 167.625
  Hydrophobic surface: 219.84  Hydrophilic surface: 123.305
 
 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.