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IFLAB-ZINC01231015

 MMsINC code: MMs01983646
Type: Neutral
Formula: C8H6F3NO4S
SMILES:   S(=O)(=O)(C(F)(F)F)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C8H6F3NO4S/c1-5-2-3-6(4-7(5)12(13)14)17(15,16)8(9,10)11/h2-4H,1H3

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Potential Energy
Epot(MMFF94)=87.9476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.199 g/mol  logS: -3.61522  SlogP: 2.61662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930161  Sterimol/B1: 2.77725  Sterimol/B2: 3.40402  Sterimol/B3: 3.60207
  Sterimol/B4: 5.46452  Sterimol/L: 11.5549 
 
 Surface and Volume Properties
  Accessible surface: 394.282  Positive charged surface: 106.963  Negative charged surface: 287.319  Volume: 183.875
  Hydrophobic surface: 158.054  Hydrophilic surface: 236.228
 
 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.