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ASINEX-ZINC00922608

 MMsINC code: MMs00221941
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.506 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: 0.0375776  Sterimol/B1: 2.20657  Sterimol/B2: 3.60583  Sterimol/B3: 4.30385
  Sterimol/B4: 6.37478  Sterimol/L: 21.362 
 
 Surface and Volume Properties
  Accessible surface: 689.093  Positive charged surface: 434.166  Negative charged surface: 254.927  Volume: 389.25
  Hydrophobic surface: 569.703  Hydrophilic surface: 119.39
 
 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.