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COMGENEX-ZINC05408150

 MMsINC code: MMs01175876
Type: Neutral
Formula: C22H23F2N3OS
SMILES:   s1cc(nc1CN(Cc1ccccc1F)Cc1ccc(F)cc1)C(=O)NC(C)C
InChI:   InChI=1/C22H23F2N3OS/c1-15(2)25-22(28)20-14-29-21(26-20)13-27(11-16-7-9-18(23)10-8-16)12-17-5-3-4-6-19(17)24/h3-10,14-15H,11-13H2,1-2H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=83.2328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.508 g/mol  logS: -5.03701  SlogP: 5.5611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216701  Sterimol/B1: 2.83885  Sterimol/B2: 4.06981  Sterimol/B3: 6.98459
  Sterimol/B4: 8.51049  Sterimol/L: 15.6813 
 
 Surface and Volume Properties
  Accessible surface: 688.841  Positive charged surface: 381.906  Negative charged surface: 306.935  Volume: 386.25
  Hydrophobic surface: 591.312  Hydrophilic surface: 97.529
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01175877
COMGENEX-ZINC05408150