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ASINEX-ZINC00287866

 MMsINC code: MMs00109566
Type: Neutral
Formula: C13H11FN2O4S
SMILES:   S(=O)(=O)(Nc1cccc([N+](=O)[O-])c1C)c1ccc(F)cc1
InChI:   InChI=1/C13H11FN2O4S/c1-9-12(3-2-4-13(9)16(17)18)15-21(19,20)11-7-5-10(14)6-8-11/h2-8,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.305 g/mol  logS: -4.2924  SlogP: 2.84312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316371  Sterimol/B1: 2.14618  Sterimol/B2: 3.85252  Sterimol/B3: 5.13911
  Sterimol/B4: 6.5781  Sterimol/L: 12.2836 
 
 Surface and Volume Properties
  Accessible surface: 472.165  Positive charged surface: 191.436  Negative charged surface: 280.729  Volume: 249
  Hydrophobic surface: 325.054  Hydrophilic surface: 147.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.