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CHEMBRIDGE-ZINC02883222

 MMsINC code: MMs00734768
Type: Neutral
Formula: C9H9FN2OS
SMILES:   S=C(Nc1ccccc1F)NC(=O)C
InChI:   InChI=1/C9H9FN2OS/c1-6(13)11-9(14)12-8-5-3-2-4-7(8)10/h2-5H,1H3,(H2,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0699 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: 0.0297609  Sterimol/B1: 2.69982  Sterimol/B2: 2.99994  Sterimol/B3: 3.86151
  Sterimol/B4: 4.05901  Sterimol/L: 13.32 
 
 Surface and Volume Properties
  Accessible surface: 398.324  Positive charged surface: 210.196  Negative charged surface: 188.128  Volume: 184.125
  Hydrophobic surface: 274.729  Hydrophilic surface: 123.595
 
 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.