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CHEMDIV-ZINC04922046

 MMsINC code: MMs00967938
Type: Neutral
Formula: C19H15FN4OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ncc(cc1)C)-c1ccccc1F)C
InChI:   InChI=1/C19H15FN4OS/c1-11-7-8-16(21-10-11)22-18(25)15-9-13-17(23-24(2)19(13)26-15)12-5-3-4-6-14(12)20/h3-10H,1-2H3,(H,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.42 g/mol  logS: -6.00652  SlogP: 4.75582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00397358  Sterimol/B1: 2.13327  Sterimol/B2: 2.62544  Sterimol/B3: 4.28524
  Sterimol/B4: 7.42908  Sterimol/L: 18.8538 
 
 Surface and Volume Properties
  Accessible surface: 620.998  Positive charged surface: 355.754  Negative charged surface: 259.258  Volume: 330.625
  Hydrophobic surface: 545.753  Hydrophilic surface: 75.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.