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CHEMBRIDGE-ZINC00615321

 MMsINC code: MMs00634313
Type: Neutral
Formula: C9H9FN2OS
SMILES:   S=C(Nc1ccc(F)cc1)NC(=O)C
InChI:   InChI=1/C9H9FN2OS/c1-6(13)11-9(14)12-8-4-2-7(10)3-5-8/h2-5H,1H3,(H2,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.248 g/mol  logS: -3.3528  SlogP: 1.6586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027903  Sterimol/B1: 2.70142  Sterimol/B2: 2.94849  Sterimol/B3: 3.82029
  Sterimol/B4: 3.86885  Sterimol/L: 13.5877 
 
 Surface and Volume Properties
  Accessible surface: 398.234  Positive charged surface: 209.038  Negative charged surface: 189.197  Volume: 183.125
  Hydrophobic surface: 273.053  Hydrophilic surface: 125.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.