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KEYORGANICS-ZINC01390077

 MMsINC code: MMs02099027
Type: Neutral
Formula: C8H7F3N4OS
SMILES:   S(CC(O)C(F)(F)F)c1ncnc2[nH]cnc12
InChI:   InChI=1/C8H7F3N4OS/c9-8(10,11)4(16)1-17-7-5-6(13-2-12-5)14-3-15-7/h2-4,16H,1H2,(H,12,13,14,15)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.231 g/mol  logS: -3.68505  SlogP: 1.7881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368397  Sterimol/B1: 2.29449  Sterimol/B2: 2.64373  Sterimol/B3: 3.13341
  Sterimol/B4: 6.23137  Sterimol/L: 13.6564 
 
 Surface and Volume Properties
  Accessible surface: 417.771  Positive charged surface: 240.225  Negative charged surface: 177.546  Volume: 195
  Hydrophobic surface: 135.442  Hydrophilic surface: 282.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02099028
KEYORGANICS-ZINC01390077