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ENAMINE-ZINC03481247

 MMsINC code: MMs01466145
Type: Neutral
Formula: C20H20ClFN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(OCC(=O)Nc2cc(F)ccc2C)=O)cc1
InChI:   InChI=1/C20H20ClFN2O5S/c1-13-4-7-15(22)11-17(13)23-19(25)12-29-20(26)18-3-2-10-24(18)30(27,28)16-8-5-14(21)6-9-16/h4-9,11,18H,2-3,10,12H2,1H3,(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.906 g/mol  logS: -5.44516  SlogP: 3.12252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412072  Sterimol/B1: 4.069  Sterimol/B2: 4.1253  Sterimol/B3: 5.01316
  Sterimol/B4: 7.84633  Sterimol/L: 17.2922 
 
 Surface and Volume Properties
  Accessible surface: 682.431  Positive charged surface: 360.929  Negative charged surface: 321.502  Volume: 377.875
  Hydrophobic surface: 578.965  Hydrophilic surface: 103.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.