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ASINEX-ZINC00918226

 MMsINC code: MMs00219756
Type: Neutral
Formula: C22H20N2O4S2
SMILES:   s1cccc1CN(S(=O)(=O)c1ccccc1)CC1=Cc2cc(OC)ccc2NC1=O
InChI:   InChI=1/C22H20N2O4S2/c1-28-18-9-10-21-16(13-18)12-17(22(25)23-21)14-24(15-19-6-5-11-29-19)30(26,27)20-7-3-2-4-8-20/h2-13H,14-15H2,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.544 g/mol  logS: -5.55763  SlogP: 4.2497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863872  Sterimol/B1: 3.89165  Sterimol/B2: 4.22347  Sterimol/B3: 4.25243
  Sterimol/B4: 5.99327  Sterimol/L: 18.2557 
 
 Surface and Volume Properties
  Accessible surface: 629.254  Positive charged surface: 350.116  Negative charged surface: 279.138  Volume: 389.75
  Hydrophobic surface: 512.067  Hydrophilic surface: 117.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.