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PUBCHEM-ZINC02027840

 MMsINC code: MMs02858017
Type: Neutral
Formula: C6H6ClFN2OS
SMILES:   ClCC(F)C(=O)Nc1sccn1
InChI:   InChI=1/C6H6ClFN2OS/c7-3-4(8)5(11)10-6-9-1-2-12-6/h1-2,4H,3H2,(H,9,10,11)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.644 g/mol  logS: -2.14731  SlogP: 2.0784  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0414653  Sterimol/B1: 2.45437  Sterimol/B2: 3.04115  Sterimol/B3: 3.09223
  Sterimol/B4: 4.63518  Sterimol/L: 13.3611 
 
 Surface and Volume Properties
  Accessible surface: 374.473  Positive charged surface: 168.437  Negative charged surface: 206.037  Volume: 159.75
  Hydrophobic surface: 203.482  Hydrophilic surface: 170.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.