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IBS-ZINC02272432

 MMsINC code: MMs01820628
Type: Tautomer
Formula: C11H28N2S+2
SMILES:   SC(C[NH+](CC)CC)C[NH+](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/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.425 g/mol  logS: -1.63484  SlogP: -0.8658  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0975254  Sterimol/B1: 2.41221  Sterimol/B2: 3.27293  Sterimol/B3: 4.08464
  Sterimol/B4: 6.26154  Sterimol/L: 12.6536 
 
 Surface and Volume Properties
  Accessible surface: 490.795  Positive charged surface: 378.752  Negative charged surface: 112.042  Volume: 257.5
  Hydrophobic surface: 350.122  Hydrophilic surface: 140.673
 
 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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Parent related molecule:


MMs01820627
IBS-ZINC02272432