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ASINEX-ZINC02160582

 MMsINC code: MMs00264356
Type: Neutral
Formula: C14H10FN3O5S
SMILES:   S(CC(=O)Nc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C14H10FN3O5S/c15-9-1-3-10(4-2-9)16-14(19)8-24-13-6-5-11(17(20)21)7-12(13)18(22)23/h1-7H,8H2,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.314 g/mol  logS: -6.27815  SlogP: 3.3729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119719  Sterimol/B1: 2.11868  Sterimol/B2: 3.19841  Sterimol/B3: 4.45199
  Sterimol/B4: 4.99425  Sterimol/L: 18.58 
 
 Surface and Volume Properties
  Accessible surface: 547.839  Positive charged surface: 215.289  Negative charged surface: 332.55  Volume: 275.625
  Hydrophobic surface: 327.741  Hydrophilic surface: 220.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.