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ASINEX-ZINC04703363

 MMsINC code: MMs00361982
Type: Ionized
Formula: C13H27N2O2S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C1CCCCCC1)CC
InChI:   InChI=1/C13H26N2O2S/c1-2-18(16,17)15-11-9-14(10-12-15)13-7-5-3-4-6-8-13/h13H,2-12H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.437 g/mol  logS: -1.81049  SlogP: 0.2594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120741  Sterimol/B1: 2.52639  Sterimol/B2: 3.35952  Sterimol/B3: 4.14601
  Sterimol/B4: 6.21129  Sterimol/L: 13.9662 
 
 Surface and Volume Properties
  Accessible surface: 498.667  Positive charged surface: 381.443  Negative charged surface: 117.224  Volume: 277.375
  Hydrophobic surface: 400.012  Hydrophilic surface: 98.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00361981
ASINEX-ZINC04703363