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ENAMINE-ZINC06623310

 MMsINC code: MMs01686966
Type: Neutral
Formula: C18H17NO8S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OC)=O)c1cc(ccc1C(OC)=O)C(OC)=O
InChI:   InChI=1/C18H17NO8S/c1-25-16(20)11-4-7-13(8-5-11)19-28(23,24)15-10-12(17(21)26-2)6-9-14(15)18(22)27-3/h4-10,19H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.399 g/mol  logS: -4.19191  SlogP: 1.8472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156904  Sterimol/B1: 2.79821  Sterimol/B2: 6.23588  Sterimol/B3: 6.53104
  Sterimol/B4: 7.20496  Sterimol/L: 14.5592 
 
 Surface and Volume Properties
  Accessible surface: 640.873  Positive charged surface: 429.905  Negative charged surface: 210.968  Volume: 339.75
  Hydrophobic surface: 471.719  Hydrophilic surface: 169.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.