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ASINEX-ZINC01365488

 MMsINC code: MMs00248593
Type: Neutral
Formula: C22H26N2O6S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1cc2OCOc2cc1)c1ccc(OC)cc1
InChI:   InChI=1/C22H26N2O6S/c1-28-18-3-5-19(6-4-18)31(26,27)24-12-9-17(10-13-24)22(25)23-11-8-16-2-7-20-21(14-16)30-15-29-20/h2-7,14,17H,8-13,15H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.524 g/mol  logS: -3.61472  SlogP: 2.18347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641352  Sterimol/B1: 2.56946  Sterimol/B2: 3.10326  Sterimol/B3: 4.97313
  Sterimol/B4: 9.8597  Sterimol/L: 18.2045 
 
 Surface and Volume Properties
  Accessible surface: 716.777  Positive charged surface: 487.558  Negative charged surface: 229.219  Volume: 405.5
  Hydrophobic surface: 554.653  Hydrophilic surface: 162.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.