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CHEMBRIDGE-ZINC01752029

 MMsINC code: MMs00695521
Type: Neutral
Formula: C9H8F3NO3S
SMILES:   S(CCO)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C9H8F3NO3S/c10-9(11,12)6-1-2-8(17-4-3-14)7(5-6)13(15)16/h1-2,5,14H,3-4H2

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Potential Energy
Epot(MMFF94)=78.8741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.227 g/mol  logS: -4.05052  SlogP: 3.0095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02365  Sterimol/B1: 2.57574  Sterimol/B2: 2.6376  Sterimol/B3: 2.63854
  Sterimol/B4: 6.7719  Sterimol/L: 13.3591 
 
 Surface and Volume Properties
  Accessible surface: 418.238  Positive charged surface: 167.21  Negative charged surface: 251.029  Volume: 199.625
  Hydrophobic surface: 167.064  Hydrophilic surface: 251.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.