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PUBCHEM-ZINC00302781

 MMsINC code: MMs02651999
Type: Neutral
Formula: C14H13FN2O4S
SMILES:   S(=O)(=O)(NCCc1ccc(F)cc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H13FN2O4S/c15-12-7-5-11(6-8-12)9-10-16-22(20,21)14-4-2-1-3-13(14)17(18)19/h1-8,16H,9-10H2

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Potential Energy
Epot(MMFF94)=52.1407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.332 g/mol  logS: -4.13744  SlogP: 2.25487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173497  Sterimol/B1: 2.42908  Sterimol/B2: 4.17443  Sterimol/B3: 4.62351
  Sterimol/B4: 6.7824  Sterimol/L: 13.3747 
 
 Surface and Volume Properties
  Accessible surface: 517.043  Positive charged surface: 231.275  Negative charged surface: 285.769  Volume: 268.75
  Hydrophobic surface: 387.462  Hydrophilic surface: 129.581
 
 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.