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ENAMINE-ZINC03149480

 MMsINC code: MMs01291370
Type: Neutral
Formula: C13H10F2N2O5S
SMILES:   S(=O)(=O)(Nc1ccccc1OC(F)F)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H10F2N2O5S/c14-13(15)22-12-4-2-1-3-11(12)16-23(20,21)10-7-5-9(6-8-10)17(18)19/h1-8,13,16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.294 g/mol  logS: -3.9712  SlogP: 3.4169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323173  Sterimol/B1: 2.4844  Sterimol/B2: 3.68083  Sterimol/B3: 6.35076
  Sterimol/B4: 7.18968  Sterimol/L: 12.8676 
 
 Surface and Volume Properties
  Accessible surface: 500.333  Positive charged surface: 199.593  Negative charged surface: 300.74  Volume: 260.625
  Hydrophobic surface: 259.15  Hydrophilic surface: 241.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.