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ASINEX-ZINC00921756

 MMsINC code: MMs00221514
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5738 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: 0.236426  Sterimol/B1: 3.09229  Sterimol/B2: 4.07909  Sterimol/B3: 5.33576
  Sterimol/B4: 7.09431  Sterimol/L: 13.8658 
 
 Surface and Volume Properties
  Accessible surface: 532.795  Positive charged surface: 340.585  Negative charged surface: 192.21  Volume: 328
  Hydrophobic surface: 435.332  Hydrophilic surface: 97.463
 
 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:


MMs00221513
ASINEX-ZINC00921756