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ASINEX-ZINC04870829

 MMsINC code: MMs00390708
Type: Tautomer
Formula: C19H19NO4S
SMILES:   s1cccc1C(=O)C=1C(N(CCOC)C(=O)C=1O)c1ccc(cc1)C
InChI:   InChI=1/C19H19NO4S/c1-12-5-7-13(8-6-12)16-15(17(21)14-4-3-11-25-14)18(22)19(23)20(16)9-10-24-2/h3-8,11,16,22H,9-10H2,1-2H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.43 g/mol  logS: -4.28583  SlogP: 3.37672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.265575  Sterimol/B1: 2.40314  Sterimol/B2: 3.3046  Sterimol/B3: 5.80283
  Sterimol/B4: 10.1446  Sterimol/L: 14.5051 
 
 Surface and Volume Properties
  Accessible surface: 600.703  Positive charged surface: 369.444  Negative charged surface: 231.259  Volume: 334.375
  Hydrophobic surface: 496.806  Hydrophilic surface: 103.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00390707
ASINEX-ZINC04870829