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ENAMINE-ZINC02660722

 MMsINC code: MMs01281978
Type: Neutral
Formula: C20H18N2O5S
SMILES:   S(Cc1cc(ccc1OCC)C(=O)C)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C20H18N2O5S/c1-3-24-16-6-4-13(12(2)23)8-15(16)10-28-20-22-21-19(27-20)14-5-7-17-18(9-14)26-11-25-17/h4-9H,3,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.439 g/mol  logS: -7.38791  SlogP: 4.6253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341723  Sterimol/B1: 2.38144  Sterimol/B2: 3.24927  Sterimol/B3: 4.38073
  Sterimol/B4: 10.7739  Sterimol/L: 20.1261 
 
 Surface and Volume Properties
  Accessible surface: 680.135  Positive charged surface: 399.138  Negative charged surface: 280.997  Volume: 356
  Hydrophobic surface: 454.468  Hydrophilic surface: 225.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.