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IBS-ZINC02272432

 MMsINC code: MMs01820627
Type: Neutral
Formula: C11H26N2S
SMILES:   SC(CN(CC)CC)CN(CC)CC
InChI:   InChI=1/C11H26N2S/c1-5-12(6-2)9-11(14)10-13(7-3)8-4/h11,14H,5-10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.409 g/mol  logS: -1.68362  SlogP: 1.9684  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0875425  Sterimol/B1: 2.09106  Sterimol/B2: 3.53452  Sterimol/B3: 3.62672
  Sterimol/B4: 6.74998  Sterimol/L: 12.2051 
 
 Surface and Volume Properties
  Accessible surface: 478.089  Positive charged surface: 357.793  Negative charged surface: 120.296  Volume: 246.875
  Hydrophobic surface: 357.793  Hydrophilic surface: 120.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs01820628
IBS-ZINC02272432