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ENAMINE-ZINC03297890

 MMsINC code: MMs01356958
Type: Neutral
Formula: C19H19NO5S
SMILES:   s1c(cc(C(OCC)=O)c1NC(=O)COC(=O)\C=C\C)-c1ccccc1
InChI:   InChI=1/C19H19NO5S/c1-3-8-17(22)25-12-16(21)20-18-14(19(23)24-4-2)11-15(26-18)13-9-6-5-7-10-13/h3,5-11H,4,12H2,1-2H3,(H,20,21)/b8-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.429 g/mol  logS: -5.8909  SlogP: 3.6496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00583913  Sterimol/B1: 2.37663  Sterimol/B2: 2.38267  Sterimol/B3: 2.57382
  Sterimol/B4: 12.0684  Sterimol/L: 19.6891 
 
 Surface and Volume Properties
  Accessible surface: 682.6  Positive charged surface: 394.537  Negative charged surface: 288.063  Volume: 347.875
  Hydrophobic surface: 530.737  Hydrophilic surface: 151.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.