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CHEMDIV-ZINC06914549

 MMsINC code: MMs01060531
Type: Neutral
Formula: C16H10F2N6OS2
SMILES:   s1cccc1C(=O)Nc1snc(n1)-c1nnn(c1C)-c1cc(F)ccc1F
InChI:   InChI=1/C16H10F2N6OS2/c1-8-13(21-23-24(8)11-7-9(17)4-5-10(11)18)14-19-16(27-22-14)20-15(25)12-3-2-6-26-12/h2-7H,1H3,(H,19,20,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.425 g/mol  logS: -6.33173  SlogP: 3.68622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112977  Sterimol/B1: 2.24768  Sterimol/B2: 2.33492  Sterimol/B3: 3.2966
  Sterimol/B4: 5.67562  Sterimol/L: 20.8904 
 
 Surface and Volume Properties
  Accessible surface: 601.72  Positive charged surface: 276.455  Negative charged surface: 325.264  Volume: 319.625
  Hydrophobic surface: 457.954  Hydrophilic surface: 143.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.