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ASINEX-ZINC00798953

 MMsINC code: MMs00169214
Type: Neutral
Formula: C19H17FN4O4S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)C(Oc2ccc(F)cc2)C)cc1
InChI:   InChI=1/C19H17FN4O4S/c1-13(28-16-7-3-14(20)4-8-16)18(25)23-15-5-9-17(10-6-15)29(26,27)24-19-21-11-2-12-22-19/h2-13H,1H3,(H,23,25)(H,21,22,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.433 g/mol  logS: -5.22032  SlogP: 2.8225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551995  Sterimol/B1: 2.36537  Sterimol/B2: 3.75459  Sterimol/B3: 5.70989
  Sterimol/B4: 6.51911  Sterimol/L: 19.6401 
 
 Surface and Volume Properties
  Accessible surface: 655.944  Positive charged surface: 366.49  Negative charged surface: 289.454  Volume: 353.125
  Hydrophobic surface: 478.825  Hydrophilic surface: 177.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.