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NIH-ZINC04375071

 MMsINC code: MMs02534813
Type: Neutral
Formula: C20H22F3N5O2S
SMILES:   S(CCCC(=O)Nc1c(n(nc1C)CC)C)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C20H22F3N5O2S/c1-4-28-13(3)18(12(2)27-28)26-17(29)8-6-10-31-19-24-14(15-7-5-9-30-15)11-16(25-19)20(21,22)23/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.489 g/mol  logS: -6.44714  SlogP: 5.67754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411746  Sterimol/B1: 3.2563  Sterimol/B2: 4.96813  Sterimol/B3: 5.0277
  Sterimol/B4: 5.52716  Sterimol/L: 23.7547 
 
 Surface and Volume Properties
  Accessible surface: 749.418  Positive charged surface: 407.467  Negative charged surface: 341.951  Volume: 398.625
  Hydrophobic surface: 496.851  Hydrophilic surface: 252.567
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.