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IBS-ZINC01274954

 MMsINC code: MMs01765569
Type: Tautomer
Formula: C20H18FN3O2S
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N=C1N1CCN(CC1)c1ccccc1F
InChI:   InChI=1/C20H18FN3O2S/c21-16-3-1-2-4-17(16)23-9-11-24(12-10-23)20-22-19(26)18(27-20)13-14-5-7-15(25)8-6-14/h1-8,13,25H,9-12H2/b18-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.447 g/mol  logS: -4.88306  SlogP: 3.3238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455595  Sterimol/B1: 2.50108  Sterimol/B2: 3.56074  Sterimol/B3: 5.55709
  Sterimol/B4: 7.0498  Sterimol/L: 18.7994 
 
 Surface and Volume Properties
  Accessible surface: 630.474  Positive charged surface: 376.749  Negative charged surface: 253.725  Volume: 344
  Hydrophobic surface: 465.231  Hydrophilic surface: 165.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01765568
IBS-ZINC01274954