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NANOSIN-ZINC00168586

 MMsINC code: MMs02190112
Type: Neutral
Formula: C12H9FN2O4S
SMILES:   S(=O)(=O)(Nc1ccc(F)cc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H9FN2O4S/c13-9-5-7-10(8-6-9)14-20(18,19)12-4-2-1-3-11(12)15(16)17/h1-8,14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.278 g/mol  logS: -4.13193  SlogP: 2.5347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188928  Sterimol/B1: 2.666  Sterimol/B2: 3.66803  Sterimol/B3: 4.67568
  Sterimol/B4: 6.09494  Sterimol/L: 11.887 
 
 Surface and Volume Properties
  Accessible surface: 441.287  Positive charged surface: 177.633  Negative charged surface: 263.654  Volume: 230.125
  Hydrophobic surface: 310.22  Hydrophilic surface: 131.067
 
 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.