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PUBCHEM-ZINC02543496

 MMsINC code: MMs02897537
Type: Neutral
Formula: C16H12FN3OS
SMILES:   s1cc(nc1NC(=O)c1cccnc1)-c1cc(C)c(F)cc1
InChI:   InChI=1/C16H12FN3OS/c1-10-7-11(4-5-13(10)17)14-9-22-16(19-14)20-15(21)12-3-2-6-18-8-12/h2-9H,1H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.356 g/mol  logS: -4.41873  SlogP: 3.90492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00228299  Sterimol/B1: 2.02253  Sterimol/B2: 2.18556  Sterimol/B3: 2.51203
  Sterimol/B4: 7.35464  Sterimol/L: 17.5048 
 
 Surface and Volume Properties
  Accessible surface: 536.318  Positive charged surface: 301.186  Negative charged surface: 235.133  Volume: 276.75
  Hydrophobic surface: 460.428  Hydrophilic surface: 75.89
 
 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.