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ENAMINE-ZINC02630479

 MMsINC code: MMs01261844
Type: Neutral
Formula: C15H9F2N3OS
SMILES:   s1cc(nc1NC(=O)c1ncccc1)-c1cc(F)ccc1F
InChI:   InChI=1/C15H9F2N3OS/c16-9-4-5-11(17)10(7-9)13-8-22-15(19-13)20-14(21)12-3-1-2-6-18-12/h1-8H,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=65.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.319 g/mol  logS: -4.70616  SlogP: 3.7356  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.77178e-07  Sterimol/B1: 2.17901  Sterimol/B2: 2.19099  Sterimol/B3: 4.16421
  Sterimol/B4: 5.06472  Sterimol/L: 17.1818 
 
 Surface and Volume Properties
  Accessible surface: 516.79  Positive charged surface: 265.587  Negative charged surface: 251.204  Volume: 267.5
  Hydrophobic surface: 438.66  Hydrophilic surface: 78.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.