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ASINEX-ZINC00417637

 MMsINC code: MMs00132041
Type: Ionized
Formula: C10H9FNO3S-
SMILES:   S(CC(=O)Nc1cc(F)ccc1)CC(=O)[O-]
InChI:   InChI=1/C10H10FNO3S/c11-7-2-1-3-8(4-7)12-9(13)5-16-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.25 g/mol  logS: -3.13012  SlogP: 0.2473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204955  Sterimol/B1: 2.7679  Sterimol/B2: 3.07737  Sterimol/B3: 3.5886
  Sterimol/B4: 5.10933  Sterimol/L: 14.1121 
 
 Surface and Volume Properties
  Accessible surface: 440.572  Positive charged surface: 198.253  Negative charged surface: 242.32  Volume: 204
  Hydrophobic surface: 277.605  Hydrophilic surface: 162.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00132040
ASINEX-ZINC00417637