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ENAMINE-ZINC03467400

 MMsINC code: MMs01460090
Type: Neutral
Formula: C16H14F2N4O2S
SMILES:   S(CC(=O)c1ccc(OC(F)F)cc1)c1nc2n(n1)C(=CC(=N2)C)C
InChI:   InChI=1/C16H14F2N4O2S/c1-9-7-10(2)22-15(19-9)20-16(21-22)25-8-13(23)11-3-5-12(6-4-11)24-14(17)18/h3-7,14H,8H2,1-2H3

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Potential Energy
Epot(MMFF94)=84.4161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.376 g/mol  logS: -5.52634  SlogP: 4.2412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00764332  Sterimol/B1: 2.14908  Sterimol/B2: 2.63746  Sterimol/B3: 2.63984
  Sterimol/B4: 8.11592  Sterimol/L: 18.1441 
 
 Surface and Volume Properties
  Accessible surface: 599.015  Positive charged surface: 311.971  Negative charged surface: 287.043  Volume: 311.25
  Hydrophobic surface: 368.913  Hydrophilic surface: 230.102
 
 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.