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ASINEX-ZINC00921757

 MMsINC code: MMs00221516
Type: Ionized
Formula: C16H24ClN2O3S+
SMILES:   Clc1ccc(S(=O)(=O)NC2CCCCC2[NH+]2CCOCC2)cc1
InChI:   InChI=1/C16H23ClN2O3S/c17-13-5-7-14(8-6-13)23(20,21)18-15-3-1-2-4-16(15)19-9-11-22-12-10-19/h5-8,15-16,18H,1-4,9-12H2/p+1/t15-,16+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.898 g/mol  logS: -3.07805  SlogP: 0.8446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174069  Sterimol/B1: 3.94628  Sterimol/B2: 4.48771  Sterimol/B3: 5.46423
  Sterimol/B4: 5.87526  Sterimol/L: 14.1771 
 
 Surface and Volume Properties
  Accessible surface: 556.557  Positive charged surface: 353.863  Negative charged surface: 202.694  Volume: 324.875
  Hydrophobic surface: 480.317  Hydrophilic surface: 76.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00221515
ASINEX-ZINC00921757