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NCID-ZINC05018808

 MMsINC code: MMs02428733
Type: Neutral
Formula: C16H24S2+2
SMILES:   [S+]1(CCCC1)Cc1ccc(cc1)C[S+]1CCCC1
InChI:   InChI=1/C16H24S2/c1-2-10-17(9-1)13-15-5-7-16(8-6-15)14-18-11-3-4-12-18/h5-8H,1-4,9-14H2/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.5 g/mol  logS: -4.15976  SlogP: 4.0436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053492  Sterimol/B1: 2.41986  Sterimol/B2: 3.23693  Sterimol/B3: 3.75403
  Sterimol/B4: 5.69139  Sterimol/L: 17.3673 
 
 Surface and Volume Properties
  Accessible surface: 537.81  Positive charged surface: 415.396  Negative charged surface: 122.414  Volume: 296
  Hydrophobic surface: 503.925  Hydrophilic surface: 33.885
 
 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.