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IBS-ZINC01274954

 MMsINC code: MMs01765568
Type: Neutral
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)=156.102 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: 0.039475  Sterimol/B1: 2.14605  Sterimol/B2: 2.4138  Sterimol/B3: 5.12306
  Sterimol/B4: 6.0936  Sterimol/L: 19.9255 
 
 Surface and Volume Properties
  Accessible surface: 632  Positive charged surface: 377.475  Negative charged surface: 254.524  Volume: 345.125
  Hydrophobic surface: 471.337  Hydrophilic surface: 160.663
 
 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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Ions/Tautomers related molecules


MMs01765569
IBS-ZINC01274954