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AURORAFEINCHEMIE-ZINC02094379

 MMsINC code: MMs00449584
Type: Neutral
Formula: C19H23NO6S
SMILES:   S(CCC(NC(=O)C(Oc1cc2OC(=O)C(C)=C(c2cc1)C)C)C(O)=O)C
InChI:   InChI=1/C19H23NO6S/c1-10-11(2)19(24)26-16-9-13(5-6-14(10)16)25-12(3)17(21)20-15(18(22)23)7-8-27-4/h5-6,9,12,15H,7-8H2,1-4H3,(H,20,21)(H,22,23)/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.46 g/mol  logS: -4.858  SlogP: 2.4888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604695  Sterimol/B1: 3.12389  Sterimol/B2: 4.96992  Sterimol/B3: 5.23852
  Sterimol/B4: 5.82309  Sterimol/L: 18.8374 
 
 Surface and Volume Properties
  Accessible surface: 670.624  Positive charged surface: 383.894  Negative charged surface: 286.73  Volume: 360.25
  Hydrophobic surface: 427.406  Hydrophilic surface: 243.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00449585
AURORAFEINCHEMIE-ZINC02094379