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COMGENEX-ZINC04587940

 MMsINC code: MMs01149528
Type: Neutral
Formula: C19H24FN3O4S
SMILES:   s1cc(nc1CN(CCCOCC)C(=O)Nc1cc(F)ccc1)C(OCC)=O
InChI:   InChI=1/C19H24FN3O4S/c1-3-26-10-6-9-23(19(25)21-15-8-5-7-14(20)11-15)12-17-22-16(13-28-17)18(24)27-4-2/h5,7-8,11,13H,3-4,6,9-10,12H2,1-2H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=54.4548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -3.62001  SlogP: 4.186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360979  Sterimol/B1: 3.06137  Sterimol/B2: 3.65785  Sterimol/B3: 4.99467
  Sterimol/B4: 8.98945  Sterimol/L: 19.8249 
 
 Surface and Volume Properties
  Accessible surface: 724.854  Positive charged surface: 457.841  Negative charged surface: 267.013  Volume: 379.375
  Hydrophobic surface: 591.625  Hydrophilic surface: 133.229
 
 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.