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ASINEX-ZINC04699894

 MMsINC code: MMs00361637
Type: Neutral
Formula: C12H9FN2O4S
SMILES:   S(=O)(=O)(Nc1cc(F)ccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H9FN2O4S/c13-9-3-1-4-10(7-9)14-20(18,19)12-6-2-5-11(8-12)15(16)17/h1-8,14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0748 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: 0.244735  Sterimol/B1: 2.47561  Sterimol/B2: 3.44042  Sterimol/B3: 5.63076
  Sterimol/B4: 5.87426  Sterimol/L: 12.5583 
 
 Surface and Volume Properties
  Accessible surface: 456.57  Positive charged surface: 177.064  Negative charged surface: 279.506  Volume: 233.875
  Hydrophobic surface: 295.138  Hydrophilic surface: 161.432
 
 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.