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ENAMINE-ZINC00074714

 MMsINC code: MMs01223164
Type: Neutral
Formula: C13H9F3N2O4S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1)c1ccccc1C(F)(F)F
InChI:   InChI=1/C13H9F3N2O4S/c14-13(15,16)11-6-1-2-7-12(11)23(21,22)17-9-4-3-5-10(8-9)18(19)20/h1-8,17H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.285 g/mol  logS: -4.8935  SlogP: 3.7259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.358202  Sterimol/B1: 2.46489  Sterimol/B2: 3.56334  Sterimol/B3: 5.19736
  Sterimol/B4: 6.76334  Sterimol/L: 11.3942 
 
 Surface and Volume Properties
  Accessible surface: 473.611  Positive charged surface: 170.319  Negative charged surface: 303.292  Volume: 254.75
  Hydrophobic surface: 258.917  Hydrophilic surface: 214.694
 
 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.