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COMGENEX-ZINC06838093

 MMsINC code: MMs01216204
Type: Neutral
Formula: C18H22FN3O3S
SMILES:   s1cc(nc1CN(CCCCC)C(=O)Nc1ccccc1F)C(OC)=O
InChI:   InChI=1/C18H22FN3O3S/c1-3-4-7-10-22(11-16-20-15(12-26-16)17(23)25-2)18(24)21-14-9-6-5-8-13(14)19/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=56.5957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.456 g/mol  logS: -4.1806  SlogP: 4.5595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452228  Sterimol/B1: 2.5386  Sterimol/B2: 4.14748  Sterimol/B3: 4.1539
  Sterimol/B4: 9.78194  Sterimol/L: 17.784 
 
 Surface and Volume Properties
  Accessible surface: 662.208  Positive charged surface: 425.124  Negative charged surface: 237.085  Volume: 349.625
  Hydrophobic surface: 558.316  Hydrophilic surface: 103.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.