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PUBCHEM-ZINC06293675

 MMsINC code: MMs03661233
Type: Neutral
Formula: C14H20N2O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C14H20N2O5S/c1-11(17)15-6-8-16(9-7-15)22(18,19)12-4-5-13(20-2)14(10-12)21-3/h4-5,10H,6-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.389 g/mol  logS: -1.62198  SlogP: 0.5566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916175  Sterimol/B1: 2.2569  Sterimol/B2: 3.10034  Sterimol/B3: 5.8571
  Sterimol/B4: 6.44373  Sterimol/L: 15.6603 
 
 Surface and Volume Properties
  Accessible surface: 543.874  Positive charged surface: 394.024  Negative charged surface: 149.85  Volume: 293
  Hydrophobic surface: 435.594  Hydrophilic surface: 108.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.