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ASINEX-ZINC04815211

 MMsINC code: MMs00372871
Type: Ionized
Formula: C18H11FNO3S-
SMILES:   s1cc(-c2ccccc2)c(C(=O)[O-])c1NC(=O)c1ccccc1F
InChI:   InChI=1/C18H12FNO3S/c19-14-9-5-4-8-12(14)16(21)20-17-15(18(22)23)13(10-24-17)11-6-2-1-3-7-11/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)=55.2067 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: 0.032854  Sterimol/B1: 2.82411  Sterimol/B2: 3.51428  Sterimol/B3: 3.59424
  Sterimol/B4: 5.11184  Sterimol/L: 17.3348 
 
 Surface and Volume Properties
  Accessible surface: 546.096  Positive charged surface: 253.144  Negative charged surface: 292.952  Volume: 294.875
  Hydrophobic surface: 445.231  Hydrophilic surface: 100.865
 
 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:


MMs00372870
ASINEX-ZINC04815211