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ASINEX-ZINC00566910

 MMsINC code: MMs00139850
Type: Neutral
Formula: C15H11FN2OS
SMILES:   s1c2c(CCC2)c(C#N)c1NC(=O)c1ccccc1F
InChI:   InChI=1/C15H11FN2OS/c16-12-6-2-1-4-10(12)14(19)18-15-11(8-17)9-5-3-7-13(9)20-15/h1-2,4,6H,3,5,7H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.33 g/mol  logS: -4.53938  SlogP: 3.49982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106874  Sterimol/B1: 2.64386  Sterimol/B2: 2.85506  Sterimol/B3: 4.2358
  Sterimol/B4: 5.42093  Sterimol/L: 16.0175 
 
 Surface and Volume Properties
  Accessible surface: 496.288  Positive charged surface: 273.448  Negative charged surface: 222.84  Volume: 253.625
  Hydrophobic surface: 398.517  Hydrophilic surface: 97.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.