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PUBCHEM-ZINC06671325

 MMsINC code: MMs03837083
Type: Neutral
Formula: C12H10ClFN2OS
SMILES:   Clc1cc(Nc2sc(C(=O)C)c(n2)C)ccc1F
InChI:   InChI=1/C12H10ClFN2OS/c1-6-11(7(2)17)18-12(15-6)16-8-3-4-10(14)9(13)5-8/h3-5H,1-2H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.742 g/mol  logS: -4.28442  SlogP: 4.19022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029696  Sterimol/B1: 2.56043  Sterimol/B2: 2.59293  Sterimol/B3: 3.73096
  Sterimol/B4: 6.18021  Sterimol/L: 14.2118 
 
 Surface and Volume Properties
  Accessible surface: 466.42  Positive charged surface: 213.595  Negative charged surface: 252.825  Volume: 235.875
  Hydrophobic surface: 402.506  Hydrophilic surface: 63.914
 
 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.