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ENAMINE-ZINC05525094

 MMsINC code: MMs01620259
Type: Ionized
Formula: C11H10F3N2O2S-
SMILES:   S(CC(=O)[O-])c1nc(c2CCCCc2n1)C(F)(F)F
InChI:   InChI=1/C11H11F3N2O2S/c12-11(13,14)9-6-3-1-2-4-7(6)15-10(16-9)19-5-8(17)18/h1-5H2,(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=39.5873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.273 g/mol  logS: -4.46545  SlogP: 1.52764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505342  Sterimol/B1: 2.60591  Sterimol/B2: 3.32199  Sterimol/B3: 4.31621
  Sterimol/B4: 4.6993  Sterimol/L: 13.8947 
 
 Surface and Volume Properties
  Accessible surface: 451.917  Positive charged surface: 208.347  Negative charged surface: 243.57  Volume: 225.875
  Hydrophobic surface: 211.267  Hydrophilic surface: 240.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01620258
ENAMINE-ZINC05525094