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ENAMINE-ZINC05126853

 MMsINC code: MMs01590327
Type: Neutral
Formula: C16H15FN2O4S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])c(F)cc1)c1cc2CCCCc2cc1
InChI:   InChI=1/C16H15FN2O4S/c17-15-8-6-13(10-16(15)19(20)21)18-24(22,23)14-7-5-11-3-1-2-4-12(11)9-14/h5-10,18H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.37 g/mol  logS: -6.00817  SlogP: 3.41344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213879  Sterimol/B1: 2.63712  Sterimol/B2: 5.32219  Sterimol/B3: 5.6749
  Sterimol/B4: 6.37147  Sterimol/L: 12.4923 
 
 Surface and Volume Properties
  Accessible surface: 532.641  Positive charged surface: 271.829  Negative charged surface: 260.812  Volume: 291.875
  Hydrophobic surface: 371.571  Hydrophilic surface: 161.07
 
 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.