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CHEMBRIDGE-ZINC01144765

 MMsINC code: MMs00671069
Type: Neutral
Formula: C20H20FN5O2S
SMILES:   S(CC(=O)Nc1ccccc1F)c1nnc(n1C)C(NC(=O)c1ccccc1)C
InChI:   InChI=1/C20H20FN5O2S/c1-13(22-19(28)14-8-4-3-5-9-14)18-24-25-20(26(18)2)29-12-17(27)23-16-11-7-6-10-15(16)21/h3-11,13H,12H2,1-2H3,(H,22,28)(H,23,27)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=78.5639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -5.865  SlogP: 3.6307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372324  Sterimol/B1: 2.3059  Sterimol/B2: 2.77696  Sterimol/B3: 5.72199
  Sterimol/B4: 7.72603  Sterimol/L: 22.5777 
 
 Surface and Volume Properties
  Accessible surface: 702.296  Positive charged surface: 398.236  Negative charged surface: 304.059  Volume: 375.25
  Hydrophobic surface: 535.374  Hydrophilic surface: 166.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.