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PUBCHEM-ZINC03619877

 MMsINC code: MMs03023914
Type: Ionized
Formula: C15H26N2S+2
SMILES:   s1cc(cc1)C1([NH+]2CC[NH+](CC2)C)CCCCC1
InChI:   InChI=1/C15H24N2S/c1-16-8-10-17(11-9-16)15(6-3-2-4-7-15)14-5-12-18-13-14/h5,12-13H,2-4,6-11H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.453 g/mol  logS: -2.37917  SlogP: 0.6322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220992  Sterimol/B1: 3.66993  Sterimol/B2: 3.67057  Sterimol/B3: 5.35081
  Sterimol/B4: 6.36859  Sterimol/L: 12.3727 
 
 Surface and Volume Properties
  Accessible surface: 486.996  Positive charged surface: 364.369  Negative charged surface: 122.627  Volume: 287.5
  Hydrophobic surface: 434.526  Hydrophilic surface: 52.47
 
 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:


MMs03023913
PUBCHEM-ZINC03619877