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ASINEX-ZINC04870829

 MMsINC code: MMs00390710
Type: Tautomer
Formula: C19H19NO4S
SMILES:   s1cccc1/C(/O)=C\1/C(N(CCOC)C(=O)C/1=O)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/h3-8,11,16,21H,9-10H2,1-2H3/b17-15-/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=88.1717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.43 g/mol  logS: -4.28583  SlogP: 3.22012  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.234342  Sterimol/B1: 2.45289  Sterimol/B2: 4.80127  Sterimol/B3: 4.86063
  Sterimol/B4: 8.43227  Sterimol/L: 13.9758 
 
 Surface and Volume Properties
  Accessible surface: 574.562  Positive charged surface: 370.316  Negative charged surface: 204.245  Volume: 332
  Hydrophobic surface: 459.996  Hydrophilic surface: 114.566
 
 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