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ASINEX-ZINC00304392

 MMsINC code: MMs00114682
Type: Neutral
Formula: C15H15FN2O4S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1F)c1c(cc(cc1C)C)C
InChI:   InChI=1/C15H15FN2O4S/c1-9-6-10(2)15(11(3)7-9)23(21,22)17-14-8-12(18(19)20)4-5-13(14)16/h4-8,17H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.359 g/mol  logS: -4.92679  SlogP: 3.45996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266526  Sterimol/B1: 2.45496  Sterimol/B2: 3.46633  Sterimol/B3: 5.5606
  Sterimol/B4: 6.48565  Sterimol/L: 13.0372 
 
 Surface and Volume Properties
  Accessible surface: 499.911  Positive charged surface: 233.837  Negative charged surface: 266.074  Volume: 284.125
  Hydrophobic surface: 365.549  Hydrophilic surface: 134.362
 
 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.