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PUBCHEM-ZINC01415693

 MMsINC code: MMs02803492
Type: Neutral
Formula: C17H9F4N3S2
SMILES:   s1cccc1-c1n(nc(c1)C(F)(F)F)-c1scc(n1)-c1ccc(F)cc1
InChI:   InChI=1/C17H9F4N3S2/c18-11-5-3-10(4-6-11)12-9-26-16(22-12)24-13(14-2-1-7-25-14)8-15(23-24)17(19,20)21/h1-9H

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Potential Energy
Epot(MMFF94)=121.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.404 g/mol  logS: -6.92752  SlogP: 6.1937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779875  Sterimol/B1: 2.52774  Sterimol/B2: 3.27505  Sterimol/B3: 4.33364
  Sterimol/B4: 8.53499  Sterimol/L: 15.6058 
 
 Surface and Volume Properties
  Accessible surface: 569.961  Positive charged surface: 189.876  Negative charged surface: 380.086  Volume: 310.25
  Hydrophobic surface: 435.986  Hydrophilic surface: 133.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.