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ASINEX-ZINC02779447

 MMsINC code: MMs00277964
Type: Neutral
Formula: C19H21NO6S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(O)=O)c1NC(=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H21NO6S/c1-19(2)8-11-14(9-26-19)27-17(15(11)18(22)23)20-16(21)10-5-6-12(24-3)13(7-10)25-4/h5-7H,8-9H2,1-4H3,(H,20,21)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.444 g/mol  logS: -4.49745  SlogP: 3.83347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022993  Sterimol/B1: 2.69854  Sterimol/B2: 3.88427  Sterimol/B3: 4.7523
  Sterimol/B4: 5.77861  Sterimol/L: 18.9485 
 
 Surface and Volume Properties
  Accessible surface: 635.087  Positive charged surface: 426.889  Negative charged surface: 208.198  Volume: 348
  Hydrophobic surface: 442.56  Hydrophilic surface: 192.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00277965
ASINEX-ZINC02779447