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PHARMEK-ZINC01275177

 MMsINC code: MMs02620364
Type: Neutral
Formula: C8H5F3N4OS
SMILES:   S(\C=C/C(F)(F)F)c1[nH]c2c(n1)N=CNC2=O
InChI:   InChI=1/C8H5F3N4OS/c9-8(10,11)1-2-17-7-14-4-5(15-7)12-3-13-6(4)16/h1-3H,(H2,12,13,14,15,16)/b2-1-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.215 g/mol  logS: -4.13483  SlogP: 2.4009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00978659  Sterimol/B1: 2.26805  Sterimol/B2: 2.5341  Sterimol/B3: 2.7323
  Sterimol/B4: 5.20983  Sterimol/L: 13.7499 
 
 Surface and Volume Properties
  Accessible surface: 410.97  Positive charged surface: 189.641  Negative charged surface: 221.329  Volume: 185.25
  Hydrophobic surface: 104.54  Hydrophilic surface: 306.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02620365
PHARMEK-ZINC01275177