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IBS-ZINC01076306

 MMsINC code: MMs01760714
Type: Neutral
Formula: C19H14F6N6O2S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(N2C(N)=C(C#N)C(C=C2C)(C(F)(F)F)C(F
)(F)F)cc1
InChI:   InChI=1/C19H14F6N6O2S/c1-11-9-17(18(20,21)22,19(23,24)25)14(10-26)15(27)31(11)12-3-5-13(6-4-12)34(32,33)30-16-28-7-2-8-29-16/h2-9H,27H2,1H3,(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.415 g/mol  logS: -5.70897  SlogP: 4.64588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101498  Sterimol/B1: 2.32805  Sterimol/B2: 2.87751  Sterimol/B3: 5.30717
  Sterimol/B4: 7.97896  Sterimol/L: 16.4656 
 
 Surface and Volume Properties
  Accessible surface: 633.752  Positive charged surface: 289.608  Negative charged surface: 344.143  Volume: 374.875
  Hydrophobic surface: 275.771  Hydrophilic surface: 357.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.