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ENAMINE-ZINC03431628

 MMsINC code: MMs01438020
Type: Neutral
Formula: C14H14F3N3O3S
SMILES:   S(CC(=O)c1ccc(OC)cc1OC)c1nnc(n1C)C(F)(F)F
InChI:   InChI=1/C14H14F3N3O3S/c1-20-12(14(15,16)17)18-19-13(20)24-7-10(21)9-5-4-8(22-2)6-11(9)23-3/h4-6H,7H2,1-3H3

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Potential Energy
Epot(MMFF94)=85.5946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.344 g/mol  logS: -4.58891  SlogP: 3.4968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114631  Sterimol/B1: 2.51347  Sterimol/B2: 2.78663  Sterimol/B3: 4.34521
  Sterimol/B4: 6.27439  Sterimol/L: 17.1191 
 
 Surface and Volume Properties
  Accessible surface: 570.048  Positive charged surface: 339.37  Negative charged surface: 230.679  Volume: 293.125
  Hydrophobic surface: 352.649  Hydrophilic surface: 217.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.