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MAYBRIDGE-ZINC03126891

 MMsINC code: MMs02160871
Type: Neutral
Formula: C13H12F3NO3S
SMILES:   S(\C(=C(\C=N\O)/c1ccccc1)\C(F)(F)F)CC(OC)=O
InChI:   InChI=1/C13H12F3NO3S/c1-20-11(18)8-21-12(13(14,15)16)10(7-17-19)9-5-3-2-4-6-9/h2-7,19H,8H2,1H3/b12-10+,17-7+

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Potential Energy
Epot(MMFF94)=93.8775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.303 g/mol  logS: -4.27021  SlogP: 3.7461  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0770823  Sterimol/B1: 3.52867  Sterimol/B2: 3.95994  Sterimol/B3: 4.16702
  Sterimol/B4: 6.09788  Sterimol/L: 15.9219 
 
 Surface and Volume Properties
  Accessible surface: 521.048  Positive charged surface: 293.302  Negative charged surface: 227.745  Volume: 259.125
  Hydrophobic surface: 297.217  Hydrophilic surface: 223.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.