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ASINEX-ZINC03833431

 MMsINC code: MMs00290431
Type: Neutral
Formula: C13H11FN2O5S
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1[N+](=O)[O-])c1ccc(F)cc1
InChI:   InChI=1/C13H11FN2O5S/c1-21-10-4-7-12(13(8-10)16(17)18)15-22(19,20)11-5-2-9(14)3-6-11/h2-8,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.304 g/mol  logS: -4.18231  SlogP: 2.5433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213458  Sterimol/B1: 3.31387  Sterimol/B2: 4.08633  Sterimol/B3: 4.798
  Sterimol/B4: 6.73021  Sterimol/L: 13.0929 
 
 Surface and Volume Properties
  Accessible surface: 487.485  Positive charged surface: 228.165  Negative charged surface: 259.32  Volume: 256.625
  Hydrophobic surface: 333.558  Hydrophilic surface: 153.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.