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ENAMINE-ZINC05121404

 MMsINC code: MMs01590005
Type: Neutral
Formula: C13H11FN2O5S
SMILES:   S(=O)(=O)(Nc1cc(F)ccc1)c1cc([N+](=O)[O-])c(OC)cc1
InChI:   InChI=1/C13H11FN2O5S/c1-21-13-6-5-11(8-12(13)16(17)18)22(19,20)15-10-4-2-3-9(14)7-10/h2-8,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5108 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: 0.16629  Sterimol/B1: 2.20395  Sterimol/B2: 3.72659  Sterimol/B3: 4.40051
  Sterimol/B4: 7.5319  Sterimol/L: 12.8354 
 
 Surface and Volume Properties
  Accessible surface: 497.923  Positive charged surface: 249.556  Negative charged surface: 248.367  Volume: 260
  Hydrophobic surface: 336.266  Hydrophilic surface: 161.657
 
 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.