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ENAMINE-ZINC02660545

 MMsINC code: MMs01281870
Type: Neutral
Formula: C22H17F2N3OS
SMILES:   s1c2c(CCCC2)c(-c2[nH]c3c(n2)cccc3)c1NC(=O)c1cc(F)cc(F)c1
InChI:   InChI=1/C22H17F2N3OS/c23-13-9-12(10-14(24)11-13)21(28)27-22-19(15-5-1-4-8-18(15)29-22)20-25-16-6-2-3-7-17(16)26-20/h2-3,6-7,9-11H,1,4-5,8H2,(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.46 g/mol  logS: -8.10401  SlogP: 5.70064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137993  Sterimol/B1: 2.49048  Sterimol/B2: 2.89263  Sterimol/B3: 3.03895
  Sterimol/B4: 11.188  Sterimol/L: 16.153 
 
 Surface and Volume Properties
  Accessible surface: 626.524  Positive charged surface: 336.822  Negative charged surface: 289.703  Volume: 356
  Hydrophobic surface: 577.996  Hydrophilic surface: 48.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.