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PUBCHEM-ZINC05551448

 MMsINC code: MMs03304803
Type: Neutral
Formula: C7H17S+
SMILES:   [S+](CCCCC)(C)C
InChI:   InChI=1/C7H17S/c1-4-5-6-7-8(2)3/h4-7H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.71604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.279 g/mol  logS: -2.01146  SlogP: 2.0545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063953  Sterimol/B1: 2.57153  Sterimol/B2: 3.34018  Sterimol/B3: 3.403
  Sterimol/B4: 3.87141  Sterimol/L: 12.5737 
 
 Surface and Volume Properties
  Accessible surface: 368.971  Positive charged surface: 285.513  Negative charged surface: 83.4585  Volume: 160.75
  Hydrophobic surface: 282.296  Hydrophilic surface: 86.675
 
 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.