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PUBCHEM-ZINC00712200

 MMsINC code: MMs02732209
Type: Neutral
Formula: C10H5F3N2O3S
SMILES:   s1c([N+](=O)[O-])cnc1Oc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C10H5F3N2O3S/c11-10(12,13)6-2-1-3-7(4-6)18-9-14-5-8(19-9)15(16)17/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.221 g/mol  logS: -4.797  SlogP: 4.1739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771749  Sterimol/B1: 2.67512  Sterimol/B2: 2.75259  Sterimol/B3: 4.16501
  Sterimol/B4: 6.08493  Sterimol/L: 13.7209 
 
 Surface and Volume Properties
  Accessible surface: 448.49  Positive charged surface: 145.441  Negative charged surface: 303.048  Volume: 209.125
  Hydrophobic surface: 246.705  Hydrophilic surface: 201.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.