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OTAVA-ZINC05376269

 MMsINC code: MMs02595742
Type: Neutral
Formula: C17H11F3N2OS
SMILES:   S\1\C(=C/c2ccccc2)\C(=O)N/C/1=N\c1ccccc1C(F)(F)F
InChI:   InChI=1/C17H11F3N2OS/c18-17(19,20)12-8-4-5-9-13(12)21-16-22-15(23)14(24-16)10-11-6-2-1-3-7-11/h1-10H,(H,21,22,23)/b14-10-

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Potential Energy
Epot(MMFF94)=78.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.348 g/mol  logS: -6.06584  SlogP: 4.9085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781759  Sterimol/B1: 2.74272  Sterimol/B2: 3.08077  Sterimol/B3: 4.32169
  Sterimol/B4: 8.17146  Sterimol/L: 14.6502 
 
 Surface and Volume Properties
  Accessible surface: 545.522  Positive charged surface: 241.214  Negative charged surface: 304.307  Volume: 290.25
  Hydrophobic surface: 353.275  Hydrophilic surface: 192.247
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.