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PEAKDALE-ZINC01501549

 MMsINC code: MMs02612326
Type: Neutral
Formula: C21H19ClN2O5S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCc3c2cc(NS(=O)(=O)c2ccc(OC)cc2)cc3)cc1
InChI:   InChI=1/C21H19ClN2O5S2/c1-29-18-6-10-19(11-7-18)30(25,26)23-17-5-2-15-12-13-24(21(15)14-17)31(27,28)20-8-3-16(22)4-9-20/h2-11,14,23H,12-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.977 g/mol  logS: -5.75268  SlogP: 3.90077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289604  Sterimol/B1: 2.23616  Sterimol/B2: 4.84158  Sterimol/B3: 6.49335
  Sterimol/B4: 8.39068  Sterimol/L: 12.5873 
 
 Surface and Volume Properties
  Accessible surface: 650.031  Positive charged surface: 339.558  Negative charged surface: 310.473  Volume: 398.25
  Hydrophobic surface: 506.024  Hydrophilic surface: 144.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.