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CHEMBRIDGE-ZINC01053341

 MMsINC code: MMs00653562
Type: Neutral
Formula: C16H12FN3OS
SMILES:   s1c(C)c(nc1NC(=O)c1ccncc1)-c1ccc(F)cc1
InChI:   InChI=1/C16H12FN3OS/c1-10-14(11-2-4-13(17)5-3-11)19-16(22-10)20-15(21)12-6-8-18-9-7-12/h2-9H,1H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.356 g/mol  logS: -4.57165  SlogP: 3.90492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134141  Sterimol/B1: 2.32602  Sterimol/B2: 2.33064  Sterimol/B3: 3.09743
  Sterimol/B4: 7.33195  Sterimol/L: 17.1966 
 
 Surface and Volume Properties
  Accessible surface: 529.94  Positive charged surface: 301.221  Negative charged surface: 228.719  Volume: 277
  Hydrophobic surface: 452.679  Hydrophilic surface: 77.261
 
 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.