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KEYORGANICS-ZINC01390077

 MMsINC code: MMs02099028
Type: Ionized
Formula: C8H6F3N4OS-
SMILES:   S(CC([O-])C(F)(F)F)c1ncnc2[nH]cnc12
InChI:   InChI=1/C8H6F3N4OS/c9-8(10,11)4(16)1-17-7-5-6(13-2-12-5)14-3-15-7/h2-4H,1H2,(H,12,13,14,15)/q-1/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.223 g/mol  logS: -3.75657  SlogP: 2.2263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266493  Sterimol/B1: 2.31837  Sterimol/B2: 2.78856  Sterimol/B3: 3.25121
  Sterimol/B4: 6.23569  Sterimol/L: 13.6328 
 
 Surface and Volume Properties
  Accessible surface: 417.76  Positive charged surface: 212.236  Negative charged surface: 205.523  Volume: 191.875
  Hydrophobic surface: 138.008  Hydrophilic surface: 279.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  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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Parent related molecule:


MMs02099027
KEYORGANICS-ZINC01390077