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PEAKDALE-ZINC01496672

 MMsINC code: MMs02610101
Type: Neutral
Formula: C16H16N2O6S
SMILES:   S(C(=O)c1ccccc1Oc1nc(OC)cc(OC)n1)CC(OC)=O
InChI:   InChI=1/C16H16N2O6S/c1-21-12-8-13(22-2)18-16(17-12)24-11-7-5-4-6-10(11)15(20)25-9-14(19)23-3/h4-8H,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.378 g/mol  logS: -5.15639  SlogP: 2.3325  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.193338  Sterimol/B1: 2.53747  Sterimol/B2: 5.54907  Sterimol/B3: 6.63395
  Sterimol/B4: 7.71756  Sterimol/L: 14.5968 
 
 Surface and Volume Properties
  Accessible surface: 615.684  Positive charged surface: 442.419  Negative charged surface: 173.265  Volume: 321
  Hydrophobic surface: 480.41  Hydrophilic surface: 135.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.