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COMGENEX-ZINC04461036

 MMsINC code: MMs01140723
Type: Neutral
Formula: C20H13F2N3OS
SMILES:   s1cccc1-c1nn(c(c1)C(=O)Nc1ccc(F)cc1)-c1ccc(F)cc1
InChI:   InChI=1/C20H13F2N3OS/c21-13-3-7-15(8-4-13)23-20(26)18-12-17(19-2-1-11-27-19)24-25(18)16-9-5-14(22)6-10-16/h1-12H,(H,23,26)

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Potential Energy
Epot(MMFF94)=90.7215 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: 0.0377777  Sterimol/B1: 3.22399  Sterimol/B2: 3.45734  Sterimol/B3: 3.61169
  Sterimol/B4: 9.38771  Sterimol/L: 17.2584 
 
 Surface and Volume Properties
  Accessible surface: 615.158  Positive charged surface: 277.733  Negative charged surface: 337.425  Volume: 330.125
  Hydrophobic surface: 567.625  Hydrophilic surface: 47.533
 
 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.