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ENAMINE-ZINC03519732

 MMsINC code: MMs01488127
Type: Neutral
Formula: C20H21NO6S
SMILES:   s1c2c(CCC2)c(C(OCC)=O)c1NC(=O)COC(=O)c1ccc(cc1)CO
InChI:   InChI=1/C20H21NO6S/c1-2-26-20(25)17-14-4-3-5-15(14)28-18(17)21-16(23)11-27-19(24)13-8-6-12(10-22)7-9-13/h6-9,22H,2-5,10-11H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.455 g/mol  logS: -4.7816  SlogP: 2.96764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188693  Sterimol/B1: 2.09092  Sterimol/B2: 2.45632  Sterimol/B3: 4.79507
  Sterimol/B4: 9.85096  Sterimol/L: 19.7318 
 
 Surface and Volume Properties
  Accessible surface: 705.015  Positive charged surface: 464.512  Negative charged surface: 240.502  Volume: 365
  Hydrophobic surface: 508.262  Hydrophilic surface: 196.753
 
 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.