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ENAMINE-ZINC05796001

 MMsINC code: MMs01639762
Type: Neutral
Formula: C19H16FN5OS
SMILES:   S(CC(=O)c1c2c([nH]c1)c(ccc2)CC)c1nnnn1-c1cc(F)ccc1
InChI:   InChI=1/C19H16FN5OS/c1-2-12-5-3-8-15-16(10-21-18(12)15)17(26)11-27-19-22-23-24-25(19)14-7-4-6-13(20)9-14/h3-10,21H,2,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.435 g/mol  logS: -6.03629  SlogP: 3.82007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167608  Sterimol/B1: 2.16712  Sterimol/B2: 3.69123  Sterimol/B3: 4.38548
  Sterimol/B4: 6.15979  Sterimol/L: 19.3067 
 
 Surface and Volume Properties
  Accessible surface: 629.703  Positive charged surface: 289.542  Negative charged surface: 300.034  Volume: 339.625
  Hydrophobic surface: 473.374  Hydrophilic surface: 156.329
 
 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.