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PHARMEK-ZINC01275177

 MMsINC code: MMs02620365
Type: Tautomer
Formula: C8H5F3N4OS
SMILES:   S(\C=C\C(F)(F)F)c1[nH]c2N=CNC(=O)c2n1
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)=21.5456 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: 0.00998924  Sterimol/B1: 2.63693  Sterimol/B2: 2.63921  Sterimol/B3: 4.11273
  Sterimol/B4: 4.33879  Sterimol/L: 13.8945 
 
 Surface and Volume Properties
  Accessible surface: 421.187  Positive charged surface: 174.867  Negative charged surface: 246.321  Volume: 188.875
  Hydrophobic surface: 128.848  Hydrophilic surface: 292.339
 
 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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Parent related molecule:


MMs02620364
PHARMEK-ZINC01275177