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PUBCHEM-ZINC01844830

 MMsINC code: MMs02823418
Type: Neutral
Formula: C14H34N2S+2
SMILES:   S(CC[N+](CC)(CC)C)CC[N+](CC)(CC)C
InChI:   InChI=1/C14H34N2S/c1-7-15(5,8-2)11-13-17-14-12-16(6,9-3)10-4/h7-14H2,1-6H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.506 g/mol  logS: -1.42628  SlogP: 2.6924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525046  Sterimol/B1: 2.95288  Sterimol/B2: 3.56731  Sterimol/B3: 3.58328
  Sterimol/B4: 4.76382  Sterimol/L: 17.436 
 
 Surface and Volume Properties
  Accessible surface: 538.779  Positive charged surface: 428.139  Negative charged surface: 110.64  Volume: 302.875
  Hydrophobic surface: 369.673  Hydrophilic surface: 169.106
 
 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.