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ENAMINE-ZINC05021154

 MMsINC code: MMs01576799
Type: Neutral
Formula: C17H12F3N3O2S
SMILES:   S(C(C(=O)Nc1ccc(F)c(F)c1F)C)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C17H12F3N3O2S/c1-9(15(24)21-12-8-7-11(18)13(19)14(12)20)26-17-23-22-16(25-17)10-5-3-2-4-6-10/h2-9H,1H3,(H,21,24)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=84.7432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.362 g/mol  logS: -8.18363  SlogP: 4.2732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325679  Sterimol/B1: 2.21201  Sterimol/B2: 2.7448  Sterimol/B3: 4.64437
  Sterimol/B4: 5.45835  Sterimol/L: 20.6378 
 
 Surface and Volume Properties
  Accessible surface: 598.375  Positive charged surface: 273.214  Negative charged surface: 325.161  Volume: 309
  Hydrophobic surface: 450.846  Hydrophilic surface: 147.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.