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ENAMINE-ZINC04602309

 MMsINC code: MMs01550603
Type: Neutral
Formula: C19H18FN3O2S
SMILES:   S(CC(=O)N(C(C)C)c1ccccc1)c1oc(nn1)-c1ccc(F)cc1
InChI:   InChI=1/C19H18FN3O2S/c1-13(2)23(16-6-4-3-5-7-16)17(24)12-26-19-22-21-18(25-19)14-8-10-15(20)11-9-14/h3-11,13H,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.436 g/mol  logS: -7.81489  SlogP: 4.4094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172983  Sterimol/B1: 2.39811  Sterimol/B2: 2.71605  Sterimol/B3: 4.81621
  Sterimol/B4: 6.9787  Sterimol/L: 20.659 
 
 Surface and Volume Properties
  Accessible surface: 621.175  Positive charged surface: 312.813  Negative charged surface: 308.362  Volume: 337.25
  Hydrophobic surface: 455.198  Hydrophilic surface: 165.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.