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MAYBRIDGE-ZINC00125218

 MMsINC code: MMs02136133
Type: Neutral
Formula: C8H6F3NO3S
SMILES:   S(=O)(C)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C8H6F3NO3S/c1-16(15)7-3-2-5(8(9,10)11)4-6(7)12(13)14/h2-4H,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=69.7545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.2 g/mol  logS: -3.52183  SlogP: 2.6625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897958  Sterimol/B1: 2.22527  Sterimol/B2: 3.56991  Sterimol/B3: 3.94235
  Sterimol/B4: 5.39367  Sterimol/L: 11.3575 
 
 Surface and Volume Properties
  Accessible surface: 380.352  Positive charged surface: 125.334  Negative charged surface: 255.018  Volume: 177.625
  Hydrophobic surface: 165.757  Hydrophilic surface: 214.595
 
 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.