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ANALYTICONDISCOVERY-ZINC05433862

 MMsINC code: MMs00037728
Type: Neutral
Formula: C22H19F3N4O3S
SMILES:   s1cccc1-c1nc(ncc1)NC1C2OCC(NC(=O)c3ccc(cc3)C(F)(F)F)C2OC1
InChI:   InChI=1/C22H19F3N4O3S/c23-22(24,25)13-5-3-12(4-6-13)20(30)27-15-10-31-19-16(11-32-18(15)19)29-21-26-8-7-14(28-21)17-2-1-9-33-17/h1-9,15-16,18-19H,10-11H2,(H,27,30)(H,26,28,29)/t15-,16-,18+,19+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.479 g/mol  logS: -6.28365  SlogP: 3.9121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198091  Sterimol/B1: 2.55498  Sterimol/B2: 3.47789  Sterimol/B3: 3.83795
  Sterimol/B4: 8.05278  Sterimol/L: 23.058 
 
 Surface and Volume Properties
  Accessible surface: 733.434  Positive charged surface: 392.549  Negative charged surface: 340.885  Volume: 399
  Hydrophobic surface: 519.056  Hydrophilic surface: 214.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.