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ENAMINE-ZINC03348148

MMsINC code: MMs01387681

Type: Neutral
Formula: C16H13FN2OS
SMILES:   S(C(C(=O)Nc1ccccc1C#N)C)c1ccc(F)cc1
InChI:   InChI=1/C16H13FN2OS/c1-11(21-14-8-6-13(17)7-9-14)16(20)19-15-5-3-2-4-12(15)10-18/h2-9,11H,1H3,(H,19,20)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.6338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.357 g/mol  logS: -5.37583  SlogP: 3.81668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192149  Sterimol/B1: 2.0447  Sterimol/B2: 4.656  Sterimol/B3: 4.9854
  Sterimol/B4: 8.80934  Sterimol/L: 13.2769 
 
 Surface and Volume Properties
  Accessible surface: 515.229  Positive charged surface: 246.76  Negative charged surface: 268.47  Volume: 275.75
  Hydrophobic surface: 383.322  Hydrophilic surface: 131.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.