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ENAMINE-ZINC03545370

 MMsINC code: MMs01500541
Type: Neutral
Formula: C21H18N2O5S
SMILES:   s1cc(nc1CC(=O)Nc1ccc(cc1)C)COC(=O)c1cc2OCOc2cc1
InChI:   InChI=1/C21H18N2O5S/c1-13-2-5-15(6-3-13)22-19(24)9-20-23-16(11-29-20)10-26-21(25)14-4-7-17-18(8-14)28-12-27-17/h2-8,11H,9-10,12H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.45 g/mol  logS: -4.84936  SlogP: 3.98479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348415  Sterimol/B1: 2.40234  Sterimol/B2: 3.83551  Sterimol/B3: 4.53144
  Sterimol/B4: 7.57839  Sterimol/L: 22.787 
 
 Surface and Volume Properties
  Accessible surface: 698.559  Positive charged surface: 411.604  Negative charged surface: 286.956  Volume: 368.25
  Hydrophobic surface: 544.471  Hydrophilic surface: 154.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.