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MAYBRIDGE-ZINC00125463

 MMsINC code: MMs02136189
Type: Neutral
Formula: C9H6F3NO4S
SMILES:   S(=O)(=O)(C=C)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C9H6F3NO4S/c1-2-18(16,17)8-4-3-6(9(10,11)12)5-7(8)13(14)15/h2-5H,1H2

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Potential Energy
Epot(MMFF94)=89.8275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.21 g/mol  logS: -3.63533  SlogP: 2.8423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102546  Sterimol/B1: 2.34875  Sterimol/B2: 3.24741  Sterimol/B3: 4.86433
  Sterimol/B4: 5.70695  Sterimol/L: 11.8238 
 
 Surface and Volume Properties
  Accessible surface: 405.932  Positive charged surface: 105.94  Negative charged surface: 299.992  Volume: 195.75
  Hydrophobic surface: 155.133  Hydrophilic surface: 250.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.