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ENAMINE-ZINC04871322

 MMsINC code: MMs01561090
Type: Neutral
Formula: C14H15NO5S
SMILES:   S(C)c1ccccc1NC(=O)COC(=O)C=1OCCOC=1
InChI:   InChI=1/C14H15NO5S/c1-21-12-5-3-2-4-10(12)15-13(16)9-20-14(17)11-8-18-6-7-19-11/h2-5,8H,6-7,9H2,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.342 g/mol  logS: -3.54522  SlogP: 1.7784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192029  Sterimol/B1: 2.52714  Sterimol/B2: 2.69698  Sterimol/B3: 3.56214
  Sterimol/B4: 7.09274  Sterimol/L: 17.2475 
 
 Surface and Volume Properties
  Accessible surface: 547.935  Positive charged surface: 331.924  Negative charged surface: 216.011  Volume: 274
  Hydrophobic surface: 410.935  Hydrophilic surface: 137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.