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CHEMDIV-ZINC06914326

 MMsINC code: MMs01060466
Type: Neutral
Formula: C17H20N2O7S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1OC)-c1onc(c1)C(OCC)=O
InChI:   InChI=1/C17H20N2O7S/c1-3-25-17(20)13-11-15(26-18-13)12-4-5-14(23-2)16(10-12)27(21,22)19-6-8-24-9-7-19/h4-5,10-11H,3,6-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.42 g/mol  logS: -3.54369  SlogP: 1.5478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273273  Sterimol/B1: 3.17297  Sterimol/B2: 3.78563  Sterimol/B3: 4.12572
  Sterimol/B4: 7.10621  Sterimol/L: 20.0218 
 
 Surface and Volume Properties
  Accessible surface: 636.133  Positive charged surface: 424.685  Negative charged surface: 211.448  Volume: 341.875
  Hydrophobic surface: 466.432  Hydrophilic surface: 169.701
 
 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.