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PUBCHEM-ZINC00612646

 MMsINC code: MMs02713193
Type: Neutral
Formula: C15H10FN3O2S
SMILES:   s1cc(nc1Nc1cc([N+](=O)[O-])ccc1)-c1ccc(F)cc1
InChI:   InChI=1/C15H10FN3O2S/c16-11-6-4-10(5-7-11)14-9-22-15(18-14)17-12-2-1-3-13(8-12)19(20)21/h1-9H,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.328 g/mol  logS: -5.95696  SlogP: 4.601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166475  Sterimol/B1: 2.11861  Sterimol/B2: 2.49986  Sterimol/B3: 3.60687
  Sterimol/B4: 5.75145  Sterimol/L: 17.9382 
 
 Surface and Volume Properties
  Accessible surface: 520.585  Positive charged surface: 218.36  Negative charged surface: 302.225  Volume: 265.625
  Hydrophobic surface: 397.221  Hydrophilic surface: 123.364
 
 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.