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ASINEX-ZINC04824973

 MMsINC code: MMs00374975
Type: Ionized
Formula: C18H11FNO3S-
SMILES:   s1cc(-c2ccccc2)c(C(=O)[O-])c1NC(=O)c1ccc(F)cc1
InChI:   InChI=1/C18H12FNO3S/c19-13-8-6-12(7-9-13)16(21)20-17-15(18(22)23)14(10-24-17)11-4-2-1-3-5-11/h1-10H,(H,20,21)(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.354 g/mol  logS: -6.27109  SlogP: 3.17  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269649  Sterimol/B1: 2.98107  Sterimol/B2: 3.24754  Sterimol/B3: 3.54277
  Sterimol/B4: 5.15923  Sterimol/L: 17.7348 
 
 Surface and Volume Properties
  Accessible surface: 548.128  Positive charged surface: 247.167  Negative charged surface: 300.961  Volume: 299.125
  Hydrophobic surface: 447.294  Hydrophilic surface: 100.834
 
 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:


MMs00374974
ASINEX-ZINC04824973