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ENAMINE-ZINC03381418

 MMsINC code: MMs01407208
Type: Neutral
Formula: C20H18N2O5S
SMILES:   S(=O)(=O)(NCC(OCC(=O)Nc1ccccc1)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H18N2O5S/c23-19(22-17-8-2-1-3-9-17)14-27-20(24)13-21-28(25,26)18-11-10-15-6-4-5-7-16(15)12-18/h1-12,21H,13-14H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.439 g/mol  logS: -5.50534  SlogP: 2.3  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.046752  Sterimol/B1: 3.80125  Sterimol/B2: 3.82186  Sterimol/B3: 4.17478
  Sterimol/B4: 7.62679  Sterimol/L: 18.8744 
 
 Surface and Volume Properties
  Accessible surface: 669.328  Positive charged surface: 356.402  Negative charged surface: 303.073  Volume: 351.625
  Hydrophobic surface: 492.455  Hydrophilic surface: 176.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.