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ENAMINE-ZINC05430003

 MMsINC code: MMs01612398
Type: Neutral
Formula: C19H16FN5OS2
SMILES:   s1c2c(nc1NC(=O)CSc1nncn1-c1ccccc1F)c(cc(c2)C)C
InChI:   InChI=1/C19H16FN5OS2/c1-11-7-12(2)17-15(8-11)28-18(23-17)22-16(26)9-27-19-24-21-10-25(19)14-6-4-3-5-13(14)20/h3-8,10H,9H2,1-2H3,(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.501 g/mol  logS: -7.53704  SlogP: 4.36374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181328  Sterimol/B1: 2.63494  Sterimol/B2: 3.33364  Sterimol/B3: 3.75736
  Sterimol/B4: 7.62762  Sterimol/L: 19.3333 
 
 Surface and Volume Properties
  Accessible surface: 668.714  Positive charged surface: 370.082  Negative charged surface: 298.632  Volume: 358.375
  Hydrophobic surface: 523.131  Hydrophilic surface: 145.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.