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PUBCHEM-ZINC06227096

 MMsINC code: MMs03622157
Type: Neutral
Formula: C13H12ClFN2OS
SMILES:   ClCCC(=O)Nc1sc(cn1)Cc1ccccc1F
InChI:   InChI=1/C13H12ClFN2OS/c14-6-5-12(18)17-13-16-8-10(19-13)7-9-3-1-2-4-11(9)15/h1-4,8H,5-7H2,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.769 g/mol  logS: -3.95637  SlogP: 3.44037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0874911  Sterimol/B1: 2.30888  Sterimol/B2: 3.45964  Sterimol/B3: 4.62146
  Sterimol/B4: 5.49234  Sterimol/L: 16.6005 
 
 Surface and Volume Properties
  Accessible surface: 516.481  Positive charged surface: 279.427  Negative charged surface: 237.054  Volume: 258
  Hydrophobic surface: 375.23  Hydrophilic surface: 141.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.