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OTAVA-ZINC02887721

 MMsINC code: MMs02580692
Type: Neutral
Formula: C20H18F3N3OS
SMILES:   s1c(cnc1NC(=O)CNc1cc(ccc1)C)Cc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C20H18F3N3OS/c1-13-4-2-7-16(8-13)24-12-18(27)26-19-25-11-17(28-19)10-14-5-3-6-15(9-14)20(21,22)23/h2-9,11,24H,10,12H2,1H3,(H,25,26,27)

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Potential Energy
Epot(MMFF94)=95.5851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.444 g/mol  logS: -6.13546  SlogP: 5.42319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041697  Sterimol/B1: 2.88104  Sterimol/B2: 3.89122  Sterimol/B3: 4.13731
  Sterimol/B4: 6.50549  Sterimol/L: 19.9226 
 
 Surface and Volume Properties
  Accessible surface: 672.418  Positive charged surface: 349.69  Negative charged surface: 322.728  Volume: 356.625
  Hydrophobic surface: 481.798  Hydrophilic surface: 190.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.