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ASINEX-ZINC00099259

 MMsINC code: MMs00074609
Type: Ionized
Formula: C17H13FNO2S-
SMILES:   s1cccc1-c1n(-c2ccccc2F)c(cc1)CCC(=O)[O-]
InChI:   InChI=1/C17H14FNO2S/c18-13-4-1-2-5-14(13)19-12(8-10-17(20)21)7-9-15(19)16-6-3-11-22-16/h1-7,9,11H,8,10H2,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.36 g/mol  logS: -4.18484  SlogP: 3.02737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106388  Sterimol/B1: 3.23253  Sterimol/B2: 3.41316  Sterimol/B3: 3.80705
  Sterimol/B4: 8.07294  Sterimol/L: 14.5662 
 
 Surface and Volume Properties
  Accessible surface: 506.271  Positive charged surface: 244.636  Negative charged surface: 261.635  Volume: 287.75
  Hydrophobic surface: 415.756  Hydrophilic surface: 90.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00074608
ASINEX-ZINC00099259