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COMGENEX-ZINC06833145

 MMsINC code: MMs01212419
Type: Neutral
Formula: C20H19FN2O2S
SMILES:   S1CC(=O)N(C(C(=O)NC2CC2)c2ccccc2)C1c1ccc(F)cc1
InChI:   InChI=1/C20H19FN2O2S/c21-15-8-6-14(7-9-15)20-23(17(24)12-26-20)18(13-4-2-1-3-5-13)19(25)22-16-10-11-16/h1-9,16,18,20H,10-12H2,(H,22,25)/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.448 g/mol  logS: -5.2343  SlogP: 3.6106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214692  Sterimol/B1: 2.54371  Sterimol/B2: 4.50378  Sterimol/B3: 4.6581
  Sterimol/B4: 8.92002  Sterimol/L: 14.9855 
 
 Surface and Volume Properties
  Accessible surface: 582.095  Positive charged surface: 331.762  Negative charged surface: 250.333  Volume: 342.125
  Hydrophobic surface: 449.543  Hydrophilic surface: 132.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.