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COMGENEX-ZINC04717532

 MMsINC code: MMs01154935
Type: Neutral
Formula: C20H13F2N3OS
SMILES:   s1cccc1-c1nn(c(c1)C(=O)Nc1ccccc1F)-c1ccc(F)cc1
InChI:   InChI=1/C20H13F2N3OS/c21-13-7-9-14(10-8-13)25-18(12-17(24-25)19-6-3-11-27-19)20(26)23-16-5-2-1-4-15(16)22/h1-12H,(H,23,26)

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Potential Energy
Epot(MMFF94)=96.2781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.406 g/mol  logS: -6.26939  SlogP: 5.1313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265758  Sterimol/B1: 2.74334  Sterimol/B2: 3.2422  Sterimol/B3: 4.77612
  Sterimol/B4: 8.2538  Sterimol/L: 16.9946 
 
 Surface and Volume Properties
  Accessible surface: 613.344  Positive charged surface: 275.847  Negative charged surface: 337.497  Volume: 331.75
  Hydrophobic surface: 566.53  Hydrophilic surface: 46.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.