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PUBCHEM-ZINC06474906

 MMsINC code: MMs03754812
Type: Neutral
Formula: C16H17ClFNO2S
SMILES:   Clc1cc(S(=O)(=O)NCCCCc2ccccc2)ccc1F
InChI:   InChI=1/C16H17ClFNO2S/c17-15-12-14(9-10-16(15)18)22(20,21)19-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12,19H,4-5,8,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.834 g/mol  logS: -4.79849  SlogP: 3.78027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749752  Sterimol/B1: 3.63508  Sterimol/B2: 3.84503  Sterimol/B3: 3.99556
  Sterimol/B4: 6.0856  Sterimol/L: 16.0617 
 
 Surface and Volume Properties
  Accessible surface: 582.819  Positive charged surface: 280.848  Negative charged surface: 301.971  Volume: 300.75
  Hydrophobic surface: 500.786  Hydrophilic surface: 82.033
 
 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.