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NCID-ZINC05340123

 MMsINC code: MMs02452836
Type: Neutral
Formula: C6H15S2+
SMILES:   [S+](SCC)(CC)CC
InChI:   InChI=1/C6H15S2/c1-4-7-8(5-2)6-3/h4-6H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.318 g/mol  logS: -2.53747  SlogP: 2.3126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136932  Sterimol/B1: 2.54693  Sterimol/B2: 3.5766  Sterimol/B3: 3.58854
  Sterimol/B4: 4.16712  Sterimol/L: 11.0185 
 
 Surface and Volume Properties
  Accessible surface: 340.893  Positive charged surface: 238.274  Negative charged surface: 102.62  Volume: 161.5
  Hydrophobic surface: 238.728  Hydrophilic surface: 102.165
 
 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.