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PEAKDALE-ZINC01501531

 MMsINC code: MMs02612320
Type: Neutral
Formula: C21H20N2O5S2
SMILES:   S(=O)(=O)(N1CCc2c1cc(NS(=O)(=O)c1ccccc1)cc2)c1ccc(OC)cc1
InChI:   InChI=1/C21H20N2O5S2/c1-28-18-9-11-20(12-10-18)30(26,27)23-14-13-16-7-8-17(15-21(16)23)22-29(24,25)19-5-3-2-4-6-19/h2-12,15,22H,13-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.532 g/mol  logS: -5.01839  SlogP: 3.24737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185362  Sterimol/B1: 3.76155  Sterimol/B2: 4.03016  Sterimol/B3: 5.33819
  Sterimol/B4: 8.35923  Sterimol/L: 14.9629 
 
 Surface and Volume Properties
  Accessible surface: 631.875  Positive charged surface: 371.756  Negative charged surface: 260.119  Volume: 382.625
  Hydrophobic surface: 487.324  Hydrophilic surface: 144.551
 
 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.