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ASINEX-ZINC04938534

 MMsINC code: MMs00406358
Type: Neutral
Formula: C14H10F3N5OS
SMILES:   s1ccnc1NC(=O)c1nnn(c1C)-c1ccccc1C(F)(F)F
InChI:   InChI=1/C14H10F3N5OS/c1-8-11(12(23)19-13-18-6-7-24-13)20-21-22(8)10-5-3-2-4-9(10)14(15,16)17/h2-7H,1H3,(H,18,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.328 g/mol  logS: -4.02327  SlogP: 3.61482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320386  Sterimol/B1: 2.37526  Sterimol/B2: 2.40506  Sterimol/B3: 3.74421
  Sterimol/B4: 6.18777  Sterimol/L: 17.0898 
 
 Surface and Volume Properties
  Accessible surface: 528.095  Positive charged surface: 237.481  Negative charged surface: 290.614  Volume: 281.125
  Hydrophobic surface: 338.702  Hydrophilic surface: 189.393
 
 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.