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PUBCHEM-ZINC06257431

 MMsINC code: MMs03643046
Type: Neutral
Formula: C11H11ClFN3S
SMILES:   Clc1cccc(F)c1CS\C(=N/CC)\NC#N
InChI:   InChI=1/C11H11ClFN3S/c1-2-15-11(16-7-14)17-6-8-9(12)4-3-5-10(8)13/h3-5H,2,6H2,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.747 g/mol  logS: -4.46343  SlogP: 3.42528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124242  Sterimol/B1: 2.55138  Sterimol/B2: 4.17523  Sterimol/B3: 4.38066
  Sterimol/B4: 6.54666  Sterimol/L: 13.683 
 
 Surface and Volume Properties
  Accessible surface: 471.547  Positive charged surface: 241.903  Negative charged surface: 229.643  Volume: 232.125
  Hydrophobic surface: 320.148  Hydrophilic surface: 151.399
 
 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.