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ENAMINE-ZINC03176788

 MMsINC code: MMs01296052
Type: Tautomer
Formula: C8H8FN3S
SMILES:   S=C(\N=C/c1ccc(F)cc1)NN
InChI:   InChI=1/C8H8FN3S/c9-7-3-1-6(2-4-7)5-11-8(13)12-10/h1-5H,10H2,(H,12,13)/b11-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.237 g/mol  logS: -3.14858  SlogP: 0.9928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120464  Sterimol/B1: 2.80173  Sterimol/B2: 3.25932  Sterimol/B3: 4.97797
  Sterimol/B4: 5.17046  Sterimol/L: 10.6594 
 
 Surface and Volume Properties
  Accessible surface: 364.311  Positive charged surface: 186.115  Negative charged surface: 178.196  Volume: 170.625
  Hydrophobic surface: 182.134  Hydrophilic surface: 182.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01296051
ENAMINE-ZINC03176788