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PUBCHEM-ZINC05932953

 MMsINC code: MMs03450898
Type: Neutral
Formula: C16H34N2S+2
SMILES:   S([N+]1(CCCCC1CC)C)[N+]1(CCCCC1CC)C
InChI:   InChI=1/C16H34N2S/c1-5-15-11-7-9-13-17(15,3)19-18(4)14-10-8-12-16(18)6-2/h15-16H,5-14H2,1-4H3/q+2/t15-,16-,17-,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=235.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.528 g/mol  logS: -2.90754  SlogP: 4.3678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148714  Sterimol/B1: 2.45688  Sterimol/B2: 2.4698  Sterimol/B3: 4.81877
  Sterimol/B4: 7.58752  Sterimol/L: 12.6656 
 
 Surface and Volume Properties
  Accessible surface: 497.953  Positive charged surface: 401.174  Negative charged surface: 96.7798  Volume: 307
  Hydrophobic surface: 414.157  Hydrophilic surface: 83.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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.