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ENAMINE-ZINC06083104

 MMsINC code: MMs01653374
Type: Neutral
Formula: C20H20FN3OS
SMILES:   s1cc(nc1NC(=O)c1ccccc1Nc1ccc(F)cc1)C(C)(C)C
InChI:   InChI=1/C20H20FN3OS/c1-20(2,3)17-12-26-19(23-17)24-18(25)15-6-4-5-7-16(15)22-14-10-8-13(21)9-11-14/h4-12,22H,1-3H3,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.464 g/mol  logS: -5.66024  SlogP: 5.5756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789321  Sterimol/B1: 2.4096  Sterimol/B2: 5.45127  Sterimol/B3: 5.81439
  Sterimol/B4: 6.40269  Sterimol/L: 15.285 
 
 Surface and Volume Properties
  Accessible surface: 618.487  Positive charged surface: 356.69  Negative charged surface: 261.797  Volume: 347
  Hydrophobic surface: 508.968  Hydrophilic surface: 109.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.