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ASINEX-ZINC00239167

 MMsINC code: MMs00096660
Type: Ionized
Formula: C16H24ClN2O2S+
SMILES:   Clc1ccc(S(=O)(=O)N2CC[NH+](CC2)C2CCCCC2)cc1
InChI:   InChI=1/C16H23ClN2O2S/c17-14-6-8-16(9-7-14)22(20,21)19-12-10-18(11-13-19)15-4-2-1-3-5-15/h6-9,15H,1-5,10-13H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.899 g/mol  logS: -3.52621  SlogP: 1.5619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102107  Sterimol/B1: 3.13721  Sterimol/B2: 4.09303  Sterimol/B3: 5.08237
  Sterimol/B4: 5.40875  Sterimol/L: 16.759 
 
 Surface and Volume Properties
  Accessible surface: 573.357  Positive charged surface: 357.057  Negative charged surface: 216.3  Volume: 318.625
  Hydrophobic surface: 492.687  Hydrophilic surface: 80.67
 
 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:


MMs00096659
ASINEX-ZINC00239167