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PUBCHEM-ZINC03023959

 MMsINC code: MMs02981670
Type: Neutral
Formula: C18H17FN2O7S
SMILES:   S(=O)(=O)(CC(OCC)=O)c1ccc(cc1[N+](=O)[O-])C(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C18H17FN2O7S/c1-2-28-17(22)11-29(26,27)16-8-5-13(9-15(16)21(24)25)18(23)20-10-12-3-6-14(19)7-4-12/h3-9H,2,10-11H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=79.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.405 g/mol  logS: -5.26019  SlogP: 2.2671  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0435302  Sterimol/B1: 2.48661  Sterimol/B2: 3.19767  Sterimol/B3: 5.38011
  Sterimol/B4: 6.6031  Sterimol/L: 21.1676 
 
 Surface and Volume Properties
  Accessible surface: 672.87  Positive charged surface: 340.034  Negative charged surface: 332.836  Volume: 350.25
  Hydrophobic surface: 459.309  Hydrophilic surface: 213.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.