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OTAVA-ZINC05012203

 MMsINC code: MMs02587053
Type: Neutral
Formula: C20H20FN3OS
SMILES:   s1c(cnc1NC(=O)CNc1cc(ccc1C)C)Cc1ccc(F)cc1
InChI:   InChI=1/C20H20FN3OS/c1-13-3-4-14(2)18(9-13)22-12-19(25)24-20-23-11-17(26-20)10-15-5-7-16(21)8-6-15/h3-9,11,22H,10,12H2,1-2H3,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=87.0791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.464 g/mol  logS: -5.53436  SlogP: 4.54041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429701  Sterimol/B1: 2.17207  Sterimol/B2: 4.12065  Sterimol/B3: 4.36313
  Sterimol/B4: 7.56096  Sterimol/L: 19.3294 
 
 Surface and Volume Properties
  Accessible surface: 654.793  Positive charged surface: 387.806  Negative charged surface: 266.986  Volume: 349.75
  Hydrophobic surface: 577.965  Hydrophilic surface: 76.828
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.