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COMGENEX-ZINC04890515

 MMsINC code: MMs01166242
Type: Neutral
Formula: C17H20FN3O4S
SMILES:   s1cc(nc1CN(CCOC)C(=O)Nc1ccccc1F)C(OCC)=O
InChI:   InChI=1/C17H20FN3O4S/c1-3-25-16(22)14-11-26-15(19-14)10-21(8-9-24-2)17(23)20-13-7-5-4-6-12(13)18/h4-7,11H,3,8-10H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=66.1808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -3.09103  SlogP: 3.4058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096085  Sterimol/B1: 2.56163  Sterimol/B2: 5.06309  Sterimol/B3: 5.27125
  Sterimol/B4: 7.94786  Sterimol/L: 15.4948 
 
 Surface and Volume Properties
  Accessible surface: 657.977  Positive charged surface: 431.493  Negative charged surface: 226.485  Volume: 341.625
  Hydrophobic surface: 559.375  Hydrophilic surface: 98.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.