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ASINEX-ZINC00922610

 MMsINC code: MMs00221942
Type: Neutral
Formula: C20H24N2O6S2
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(S(=O)(=O)N(CC2Oc3c(OC2)cccc3)C)cc1
InChI:   InChI=1/C20H24N2O6S2/c1-21(14-16-15-27-19-6-2-3-7-20(19)28-16)29(23,24)17-8-10-18(11-9-17)30(25,26)22-12-4-5-13-22/h2-3,6-11,16H,4-5,12-15H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.552 g/mol  logS: -3.80832  SlogP: 1.9316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666665  Sterimol/B1: 2.16302  Sterimol/B2: 3.07894  Sterimol/B3: 5.64825
  Sterimol/B4: 7.9653  Sterimol/L: 19.7572 
 
 Surface and Volume Properties
  Accessible surface: 690.37  Positive charged surface: 441.218  Negative charged surface: 249.152  Volume: 391.5
  Hydrophobic surface: 579.401  Hydrophilic surface: 110.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.