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PUBCHEM-ZINC00622522

 MMsINC code: MMs02714523
Type: Neutral
Formula: C22H19ClF2N2O3S
SMILES:   Clc1ccccc1CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)Nc1ccc(F)cc1F
InChI:   InChI=1/C22H19ClF2N2O3S/c1-15-6-9-18(10-7-15)31(29,30)27(13-16-4-2-3-5-19(16)23)14-22(28)26-21-11-8-17(24)12-20(21)25/h2-12H,13-14H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.92 g/mol  logS: -6.86094  SlogP: 5.02262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113243  Sterimol/B1: 2.40675  Sterimol/B2: 3.52466  Sterimol/B3: 4.87074
  Sterimol/B4: 9.29716  Sterimol/L: 15.6391 
 
 Surface and Volume Properties
  Accessible surface: 665.285  Positive charged surface: 333.17  Negative charged surface: 332.116  Volume: 393.375
  Hydrophobic surface: 597.226  Hydrophilic surface: 68.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.