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ENAMINE-ZINC04883647

 MMsINC code: MMs01561743
Type: Neutral
Formula: C8H8F2N2O4S
SMILES:   S(=O)(=O)(C(F)(F)C)c1cc([N+](=O)[O-])ccc1N
InChI:   InChI=1/C8H8F2N2O4S/c1-8(9,10)17(15,16)7-4-5(12(13)14)2-3-6(7)11/h2-4H,11H2,1H3

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Potential Energy
Epot(MMFF94)=83.6692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.224 g/mol  logS: -3.12319  SlogP: 1.9833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747132  Sterimol/B1: 2.85256  Sterimol/B2: 3.82682  Sterimol/B3: 4.11088
  Sterimol/B4: 5.14742  Sterimol/L: 12.4931 
 
 Surface and Volume Properties
  Accessible surface: 397.098  Positive charged surface: 147.817  Negative charged surface: 249.281  Volume: 191.5
  Hydrophobic surface: 156.819  Hydrophilic surface: 240.279
 
 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.