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COMGENEX-ZINC04765823

 MMsINC code: MMs01159226
Type: Neutral
Formula: C18H22FN3O4S
SMILES:   s1cc(nc1CN(CCCOC)C(=O)Nc1cc(F)ccc1)C(OCC)=O
InChI:   InChI=1/C18H22FN3O4S/c1-3-26-17(23)15-12-27-16(21-15)11-22(8-5-9-25-2)18(24)20-14-7-4-6-13(19)10-14/h4,6-7,10,12H,3,5,8-9,11H2,1-2H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=56.6017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.455 g/mol  logS: -3.2928  SlogP: 3.7959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407084  Sterimol/B1: 3.18524  Sterimol/B2: 3.57223  Sterimol/B3: 6.35725
  Sterimol/B4: 7.58317  Sterimol/L: 18.4652 
 
 Surface and Volume Properties
  Accessible surface: 690.969  Positive charged surface: 445.253  Negative charged surface: 245.715  Volume: 359.25
  Hydrophobic surface: 577.503  Hydrophilic surface: 113.466
 
 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.