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NCID-ZINC05086572

 MMsINC code: MMs02439524
Type: Neutral
Formula: C7H6F3N5S
SMILES:   S1CC(=Nc2c1nc(nc2N)N)C(F)(F)F
InChI:   InChI=1/C7H6F3N5S/c8-7(9,10)2-1-16-5-3(13-2)4(11)14-6(12)15-5/h1H2,(H4,11,12,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.22 g/mol  logS: -3.66263  SlogP: 1.8014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340198  Sterimol/B1: 2.55386  Sterimol/B2: 2.91503  Sterimol/B3: 3.11268
  Sterimol/B4: 6.12769  Sterimol/L: 11.8095 
 
 Surface and Volume Properties
  Accessible surface: 386.419  Positive charged surface: 196.83  Negative charged surface: 189.588  Volume: 178.125
  Hydrophobic surface: 46.668  Hydrophilic surface: 339.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.