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ENAMINE-ZINC04882824

 MMsINC code: MMs01561695
Type: Neutral
Formula: C16H16N2O4S
SMILES:   s1cc(nc1Nc1ccccc1)COC(=O)\C=C\C(OCC)=O
InChI:   InChI=1/C16H16N2O4S/c1-2-21-14(19)8-9-15(20)22-10-13-11-23-16(18-13)17-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,17,18)/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.38 g/mol  logS: -4.25242  SlogP: 3.3156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00839735  Sterimol/B1: 2.70804  Sterimol/B2: 2.79211  Sterimol/B3: 4.0438
  Sterimol/B4: 4.10167  Sterimol/L: 22.4199 
 
 Surface and Volume Properties
  Accessible surface: 620.598  Positive charged surface: 362.544  Negative charged surface: 258.054  Volume: 304
  Hydrophobic surface: 458.132  Hydrophilic surface: 162.466
 
 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.