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COMGENEX-ZINC04806422

 MMsINC code: MMs01163338
Type: Neutral
Formula: C18H21F2N3O4S
SMILES:   s1cc(nc1CN(CCCOCC)C(=O)Nc1cc(F)c(F)cc1)C(OC)=O
InChI:   InChI=1/C18H21F2N3O4S/c1-3-27-8-4-7-23(10-16-22-15(11-28-16)17(24)26-2)18(25)21-12-5-6-13(19)14(20)9-12/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=59.4735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.445 g/mol  logS: -3.58778  SlogP: 3.935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385275  Sterimol/B1: 3.27954  Sterimol/B2: 3.37972  Sterimol/B3: 4.77173
  Sterimol/B4: 9.45207  Sterimol/L: 18.875 
 
 Surface and Volume Properties
  Accessible surface: 702.475  Positive charged surface: 440.506  Negative charged surface: 261.969  Volume: 363.125
  Hydrophobic surface: 589.666  Hydrophilic surface: 112.809
 
 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.