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MAYBRIDGE-ZINC00171353

 MMsINC code: MMs02146273
Type: Neutral
Formula: C8H5F3N4S
SMILES:   s1ccnc1-c1nc(nc(c1)C(F)(F)F)N
InChI:   InChI=1/C8H5F3N4S/c9-8(10,11)5-3-4(14-7(12)15-5)6-13-1-2-16-6/h1-3H,(H2,12,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.216 g/mol  logS: -3.34392  SlogP: 2.5126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158966  Sterimol/B1: 2.18528  Sterimol/B2: 2.8145  Sterimol/B3: 3.72265
  Sterimol/B4: 5.69356  Sterimol/L: 12.2098 
 
 Surface and Volume Properties
  Accessible surface: 404.536  Positive charged surface: 183.171  Negative charged surface: 221.365  Volume: 180.25
  Hydrophobic surface: 170.746  Hydrophilic surface: 233.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.