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OTAVA-ZINC05376306

 MMsINC code: MMs02595765
Type: Neutral
Formula: C18H13F3N2OS
SMILES:   S\1\C(=C/c2ccc(cc2)C)\C(=O)N/C/1=N\c1ccccc1C(F)(F)F
InChI:   InChI=1/C18H13F3N2OS/c1-11-6-8-12(9-7-11)10-15-16(24)23-17(25-15)22-14-5-3-2-4-13(14)18(19,20)21/h2-10H,1H3,(H,22,23,24)/b15-10-

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Potential Energy
Epot(MMFF94)=81.3398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.375 g/mol  logS: -6.53976  SlogP: 5.21692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709722  Sterimol/B1: 2.83296  Sterimol/B2: 3.28818  Sterimol/B3: 4.35346
  Sterimol/B4: 8.84765  Sterimol/L: 14.6448 
 
 Surface and Volume Properties
  Accessible surface: 568.824  Positive charged surface: 264.586  Negative charged surface: 304.238  Volume: 304.75
  Hydrophobic surface: 378.29  Hydrophilic surface: 190.534
 
 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.