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ENAMINE-ZINC01470945

 MMsINC code: MMs01241658
Type: Neutral
Formula: C10H10F3N3O4S
SMILES:   s1cc(nc1NC(=O)NC(=O)C(F)(F)F)CC(OCC)=O
InChI:   InChI=1/C10H10F3N3O4S/c1-2-20-6(17)3-5-4-21-9(14-5)16-8(19)15-7(18)10(11,12)13/h4H,2-3H2,1H3,(H2,14,15,16,18,19)

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Potential Energy
Epot(MMFF94)=54.3309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.267 g/mol  logS: -3.29319  SlogP: 1.87897  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0215768  Sterimol/B1: 2.51887  Sterimol/B2: 2.88731  Sterimol/B3: 3.2497
  Sterimol/B4: 6.47972  Sterimol/L: 17.8066 
 
 Surface and Volume Properties
  Accessible surface: 528.257  Positive charged surface: 266.59  Negative charged surface: 261.667  Volume: 241.625
  Hydrophobic surface: 231.279  Hydrophilic surface: 296.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.