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PUBCHEM-ZINC02684917

 MMsINC code: MMs02909795
Type: Neutral
Formula: C10H8F3NO6S
SMILES:   S(=O)(=O)(CC(OCC(F)(F)F)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H8F3NO6S/c11-10(12,13)6-20-9(15)5-21(18,19)8-4-2-1-3-7(8)14(16)17/h1-4H,5-6H2

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Potential Energy
Epot(MMFF94)=74.9198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.235 g/mol  logS: -3.80696  SlogP: 1.8939  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0654756  Sterimol/B1: 2.77365  Sterimol/B2: 4.01296  Sterimol/B3: 4.8447
  Sterimol/B4: 4.93097  Sterimol/L: 15.294 
 
 Surface and Volume Properties
  Accessible surface: 476.892  Positive charged surface: 170.522  Negative charged surface: 306.371  Volume: 228.125
  Hydrophobic surface: 225.061  Hydrophilic surface: 251.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.