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ENAMINE-ZINC04144027

 MMsINC code: MMs01531642
Type: Neutral
Formula: C19H20FN3OS
SMILES:   s1c2n(nc(c2cc1C(=O)N1CCCCCC1)C)-c1ccc(F)cc1
InChI:   InChI=1/C19H20FN3OS/c1-13-16-12-17(18(24)22-10-4-2-3-5-11-22)25-19(16)23(21-13)15-8-6-14(20)7-9-15/h6-9,12H,2-5,10-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.453 g/mol  logS: -5.56107  SlogP: 4.55072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598137  Sterimol/B1: 1.9846  Sterimol/B2: 3.29857  Sterimol/B3: 3.35121
  Sterimol/B4: 10.0966  Sterimol/L: 15.3614 
 
 Surface and Volume Properties
  Accessible surface: 578.604  Positive charged surface: 345.122  Negative charged surface: 228.041  Volume: 327.5
  Hydrophobic surface: 534.919  Hydrophilic surface: 43.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.