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ENAMINE-ZINC00078159

 MMsINC code: MMs01223235
Type: Neutral
Formula: C10H8F3NO4S
SMILES:   S(CC(OC)=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
InChI:   InChI=1/C10H8F3NO4S/c1-18-9(15)5-19-8-3-2-6(10(11,12)13)4-7(8)14(16)17/h2-4H,5H2,1H3

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Potential Energy
Epot(MMFF94)=88.1395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.237 g/mol  logS: -4.66123  SlogP: 3.1902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0160279  Sterimol/B1: 2.63595  Sterimol/B2: 2.64019  Sterimol/B3: 3.62659
  Sterimol/B4: 5.75293  Sterimol/L: 14.7579 
 
 Surface and Volume Properties
  Accessible surface: 457.819  Positive charged surface: 193.152  Negative charged surface: 264.667  Volume: 217
  Hydrophobic surface: 215.03  Hydrophilic surface: 242.789
 
 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.