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PUBCHEM-ZINC01999134

 MMsINC code: MMs02841606
Type: Neutral
Formula: C14H34N2OS+2
SMILES:   S(=O)(CC[N+](CC)(CC)C)CC[N+](CC)(CC)C
InChI:   InChI=1/C14H34N2OS/c1-7-15(5,8-2)11-13-18(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)=127.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.505 g/mol  logS: -0.69505  SlogP: 1.7079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056944  Sterimol/B1: 2.33607  Sterimol/B2: 3.0086  Sterimol/B3: 3.75637
  Sterimol/B4: 6.66208  Sterimol/L: 17.3891 
 
 Surface and Volume Properties
  Accessible surface: 541.632  Positive charged surface: 434.799  Negative charged surface: 106.833  Volume: 305.5
  Hydrophobic surface: 377.677  Hydrophilic surface: 163.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.