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PUBCHEM-ZINC05923297

 MMsINC code: MMs03445007
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-

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Potential Energy
Epot(MMFF94)=223.568 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: 0.180061  Sterimol/B1: 2.03981  Sterimol/B2: 2.81553  Sterimol/B3: 5.04764
  Sterimol/B4: 6.6733  Sterimol/L: 12.8899 
 
 Surface and Volume Properties
  Accessible surface: 486.837  Positive charged surface: 389.778  Negative charged surface: 97.0598  Volume: 302.875
  Hydrophobic surface: 404.97  Hydrophilic surface: 81.867
 
 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.