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PUBCHEM-ZINC02016785

 MMsINC code: MMs02852691
Type: Neutral
Formula: C6H14NS2+
SMILES:   S1SCC([N+](C)(C)C)C1
InChI:   InChI=1/C6H14NS2/c1-7(2,3)6-4-8-9-5-6/h6H,4-5H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.317 g/mol  logS: -1.60257  SlogP: 1.4562  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.427772  Sterimol/B1: 2.44308  Sterimol/B2: 2.57469  Sterimol/B3: 3.94904
  Sterimol/B4: 4.82484  Sterimol/L: 9.27207 
 
 Surface and Volume Properties
  Accessible surface: 328.267  Positive charged surface: 226.123  Negative charged surface: 102.144  Volume: 159
  Hydrophobic surface: 173.519  Hydrophilic surface: 154.748
 
 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.