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KEYORGANICS-ZINC01399983

 MMsINC code: MMs02105813
Type: Neutral
Formula: C16H9Cl2FN2OS
SMILES:   Clc1cc(Nc2sc(cn2)C(=O)c2ccc(F)cc2)ccc1Cl
InChI:   InChI=1/C16H9Cl2FN2OS/c17-12-6-5-11(7-13(12)18)21-16-20-8-14(23-16)15(22)9-1-3-10(19)4-2-9/h1-8H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.231 g/mol  logS: -6.46586  SlogP: 5.5636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252518  Sterimol/B1: 2.15867  Sterimol/B2: 3.51876  Sterimol/B3: 4.16825
  Sterimol/B4: 4.78783  Sterimol/L: 17.9944 
 
 Surface and Volume Properties
  Accessible surface: 554.839  Positive charged surface: 224.563  Negative charged surface: 330.275  Volume: 293.5
  Hydrophobic surface: 485.56  Hydrophilic surface: 69.279
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.