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IFLAB-ZINC04275214

 MMsINC code: MMs02033939
Type: Neutral
Formula: C17H14FN3O2S
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C#N)c1NC(=O)c1ccccc1F
InChI:   InChI=1/C17H14FN3O2S/c1-10(22)21-7-6-11-13(8-19)17(24-15(11)9-21)20-16(23)12-4-2-3-5-14(12)18/h2-5H,6-7,9H2,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.382 g/mol  logS: -4.35008  SlogP: 3.18215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228893  Sterimol/B1: 2.10937  Sterimol/B2: 2.33909  Sterimol/B3: 4.16931
  Sterimol/B4: 7.69312  Sterimol/L: 17.4053 
 
 Surface and Volume Properties
  Accessible surface: 556.937  Positive charged surface: 305.877  Negative charged surface: 251.06  Volume: 302.625
  Hydrophobic surface: 421.364  Hydrophilic surface: 135.573
 
 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.