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ASINEX-ZINC04913809

 MMsINC code: MMs00404199
Type: Neutral
Formula: C14H15FN2O3S
SMILES:   S(=O)(=O)(NC1=CC(=CN(Cc2cc(F)ccc2)C1=O)C)C
InChI:   InChI=1/C14H15FN2O3S/c1-10-6-13(16-21(2,19)20)14(18)17(8-10)9-11-4-3-5-12(15)7-11/h3-8,16H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.349 g/mol  logS: -2.53819  SlogP: 1.7712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161891  Sterimol/B1: 2.26837  Sterimol/B2: 3.24537  Sterimol/B3: 4.44624
  Sterimol/B4: 7.77321  Sterimol/L: 13.0573 
 
 Surface and Volume Properties
  Accessible surface: 511.257  Positive charged surface: 265.75  Negative charged surface: 245.506  Volume: 267
  Hydrophobic surface: 379.549  Hydrophilic surface: 131.708
 
 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.