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ENAMINE-ZINC02645434

 MMsINC code: MMs01271813
Type: Neutral
Formula: C21H22F3N3OS
SMILES:   s1cc(nc1Nc1ccccc1C(F)(F)F)-c1cc(n(CC2OCCC2)c1C)C
InChI:   InChI=1/C21H22F3N3OS/c1-13-10-16(14(2)27(13)11-15-6-5-9-28-15)19-12-29-20(26-19)25-18-8-4-3-7-17(18)21(22,23)24/h3-4,7-8,10,12,15H,5-6,9,11H2,1-2H3,(H,25,26)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.487 g/mol  logS: -5.58733  SlogP: 6.74774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347224  Sterimol/B1: 2.54079  Sterimol/B2: 3.10711  Sterimol/B3: 4.11469
  Sterimol/B4: 8.21764  Sterimol/L: 18.4932 
 
 Surface and Volume Properties
  Accessible surface: 668.427  Positive charged surface: 368.63  Negative charged surface: 294.056  Volume: 376.25
  Hydrophobic surface: 534  Hydrophilic surface: 134.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.