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CHEMDIV-ZINC01505544

 MMsINC code: MMs00866754
Type: Neutral
Formula: C18H22N2O6S2
SMILES:   S(=O)(=O)(N1CCOCC1)c1c2c(ccc1)c(S(=O)(=O)N1CCOCC1)ccc2
InChI:   InChI=1/C18H22N2O6S2/c21-27(22,19-7-11-25-12-8-19)17-5-1-3-15-16(17)4-2-6-18(15)28(23,24)20-9-13-26-14-10-20/h1-6H,7-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.514 g/mol  logS: -3.67284  SlogP: 0.8816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145747  Sterimol/B1: 2.47019  Sterimol/B2: 2.80434  Sterimol/B3: 5.75153
  Sterimol/B4: 7.362  Sterimol/L: 15.2115 
 
 Surface and Volume Properties
  Accessible surface: 599.649  Positive charged surface: 393.582  Negative charged surface: 197.714  Volume: 357.25
  Hydrophobic surface: 468.9  Hydrophilic surface: 130.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.