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KEYORGANICS-ZINC01390627

 MMsINC code: MMs02099437
Type: Neutral
Formula: C17H13F3N4O2S
SMILES:   s1cc(nc1-n1nc(cc1C(F)(F)F)C)C(=O)Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C17H13F3N4O2S/c1-9-6-14(17(18,19)20)24(23-9)16-22-13(8-27-16)15(26)21-12-5-3-4-11(7-12)10(2)25/h3-8H,1-2H3,(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.377 g/mol  logS: -4.9682  SlogP: 4.42242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231065  Sterimol/B1: 2.19376  Sterimol/B2: 2.74319  Sterimol/B3: 3.62182
  Sterimol/B4: 7.95666  Sterimol/L: 17.8934 
 
 Surface and Volume Properties
  Accessible surface: 611.066  Positive charged surface: 279.421  Negative charged surface: 331.645  Volume: 320
  Hydrophobic surface: 400.138  Hydrophilic surface: 210.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.