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ASINEX-ZINC00236172

 MMsINC code: MMs00095804
Type: Tautomer
Formula: C11H20N2S+2
SMILES:   s1cc(cc1)C[NH+]1CCC[NH+](CC1)C
InChI:   InChI=1/C11H18N2S/c1-12-4-2-5-13(7-6-12)9-11-3-8-14-10-11/h3,8,10H,2,4-7,9H2,1H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.361 g/mol  logS: -1.1098  SlogP: -0.6822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153601  Sterimol/B1: 2.65059  Sterimol/B2: 3.19215  Sterimol/B3: 4.52332
  Sterimol/B4: 4.89992  Sterimol/L: 12.4426 
 
 Surface and Volume Properties
  Accessible surface: 433.218  Positive charged surface: 324.09  Negative charged surface: 109.127  Volume: 228.125
  Hydrophobic surface: 370.258  Hydrophilic surface: 62.96
 
 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:


MMs00095803
ASINEX-ZINC00236172