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PUBCHEM-ZINC00402037

 MMsINC code: MMs02676055
Type: Neutral
Formula: C8H8FN3OS
SMILES:   S=C(NC(=O)Nc1ccc(F)cc1)N
InChI:   InChI=1/C8H8FN3OS/c9-5-1-3-6(4-2-5)11-8(13)12-7(10)14/h1-4H,(H4,10,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.236 g/mol  logS: -3.11108  SlogP: 1.1908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165587  Sterimol/B1: 2.097  Sterimol/B2: 3.33926  Sterimol/B3: 3.62364
  Sterimol/B4: 4.75096  Sterimol/L: 13.3313 
 
 Surface and Volume Properties
  Accessible surface: 391.371  Positive charged surface: 205.755  Negative charged surface: 185.616  Volume: 177.25
  Hydrophobic surface: 194.809  Hydrophilic surface: 196.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: no related molecules available.