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ENAMINE-ZINC03316794

MMsINC code: MMs01367436

Type: Neutral
Formula: C14H15NO6S
SMILES:   S(=O)(=O)(NCC(OC1CCOC1=O)=O)\C=C\c1ccccc1
InChI:   InChI=1/C14H15NO6S/c16-13(21-12-6-8-20-14(12)17)10-15-22(18,19)9-7-11-4-2-1-3-5-11/h1-5,7,9,12,15H,6,8,10H2/b9-7+/t12-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.0487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.341 g/mol  logS: -2.60642  SlogP: 0.4354  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0346715  Sterimol/B1: 2.50531  Sterimol/B2: 2.87512  Sterimol/B3: 3.85824
  Sterimol/B4: 7.2131  Sterimol/L: 17.6342 
 
 Surface and Volume Properties
  Accessible surface: 570.459  Positive charged surface: 310.504  Negative charged surface: 259.956  Volume: 279
  Hydrophobic surface: 377.053  Hydrophilic surface: 193.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.