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ENAMINE-ZINC04936844

 MMsINC code: MMs01567334
Type: Neutral
Formula: C19H19FN4OS
SMILES:   S(C(C(=O)N(C)c1ccccc1)C)c1nnc(n1C)-c1ccc(F)cc1
InChI:   InChI=1/C19H19FN4OS/c1-13(18(25)23(2)16-7-5-4-6-8-16)26-19-22-21-17(24(19)3)14-9-11-15(20)12-10-14/h4-13H,1-3H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.452 g/mol  logS: -6.69882  SlogP: 4.124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306935  Sterimol/B1: 2.37783  Sterimol/B2: 2.90035  Sterimol/B3: 4.6216
  Sterimol/B4: 5.38082  Sterimol/L: 20.7303 
 
 Surface and Volume Properties
  Accessible surface: 626.015  Positive charged surface: 353.978  Negative charged surface: 272.037  Volume: 345.75
  Hydrophobic surface: 522.146  Hydrophilic surface: 103.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.