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ASINEX-ZINC00867266

 MMsINC code: MMs00200147
Type: Neutral
Formula: C14H9FN2O4S2
SMILES:   s1c2cc([N+](=O)[O-])ccc2nc1S(=O)(=O)Cc1ccc(F)cc1
InChI:   InChI=1/C14H9FN2O4S2/c15-10-3-1-9(2-4-10)8-23(20,21)14-16-12-6-5-11(17(18)19)7-13(12)22-14/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.366 g/mol  logS: -5.66553  SlogP: 3.5839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209471  Sterimol/B1: 2.26348  Sterimol/B2: 2.95461  Sterimol/B3: 3.90734
  Sterimol/B4: 4.98482  Sterimol/L: 18.3288 
 
 Surface and Volume Properties
  Accessible surface: 529.523  Positive charged surface: 204.981  Negative charged surface: 324.542  Volume: 273.5
  Hydrophobic surface: 368.517  Hydrophilic surface: 161.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.