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PUBCHEM-ZINC00567851

 MMsINC code: MMs02705303
Type: Neutral
Formula: C13H11FN2O2S
SMILES:   s1c(C(=O)C)c(nc1NC(=O)c1cc(F)ccc1)C
InChI:   InChI=1/C13H11FN2O2S/c1-7-11(8(2)17)19-13(15-7)16-12(18)9-4-3-5-10(14)6-9/h3-6H,1-2H3,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.307 g/mol  logS: -3.8998  SlogP: 3.04552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00657173  Sterimol/B1: 2.23408  Sterimol/B2: 2.37701  Sterimol/B3: 2.51231
  Sterimol/B4: 6.52714  Sterimol/L: 15.4707 
 
 Surface and Volume Properties
  Accessible surface: 483.5  Positive charged surface: 242.359  Negative charged surface: 241.141  Volume: 240.875
  Hydrophobic surface: 394.101  Hydrophilic surface: 89.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.