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ASINEX-ZINC00239167

 MMsINC code: MMs00096659
Type: Neutral
Formula: C16H23ClN2O2S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.891 g/mol  logS: -3.5506  SlogP: 2.979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723957  Sterimol/B1: 2.85006  Sterimol/B2: 3.61035  Sterimol/B3: 4.26074
  Sterimol/B4: 4.96349  Sterimol/L: 17.8821 
 
 Surface and Volume Properties
  Accessible surface: 559.935  Positive charged surface: 343.851  Negative charged surface: 216.084  Volume: 311.625
  Hydrophobic surface: 504.924  Hydrophilic surface: 55.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00096660
ASINEX-ZINC00239167