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COMGENEX-ZINC05073226

 MMsINC code: MMs01172640
Type: Neutral
Formula: C18H20F3N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc(ccc1)C(F)(F)F)CCC(C)C
InChI:   InChI=1/C18H20F3N3O2S/c1-12(2)6-8-24(11-15(25)23-17-22-7-9-27-17)16(26)13-4-3-5-14(10-13)18(19,20)21/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=100.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.437 g/mol  logS: -5.50879  SlogP: 4.6004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749623  Sterimol/B1: 3.26856  Sterimol/B2: 3.48793  Sterimol/B3: 6.76745
  Sterimol/B4: 8.09247  Sterimol/L: 14.4934 
 
 Surface and Volume Properties
  Accessible surface: 638.013  Positive charged surface: 332.454  Negative charged surface: 305.559  Volume: 346.625
  Hydrophobic surface: 403.358  Hydrophilic surface: 234.655
 
 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.