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CHEMBRIDGE-ZINC00938578

 MMsINC code: MMs00645969
Type: Neutral
Formula: C20H23NO5S
SMILES:   s1c(C(OC(C)C)=O)c(C)c(C(OCC)=O)c1NC(=O)Cc1ccccc1
InChI:   InChI=1/C20H23NO5S/c1-5-25-19(23)16-13(4)17(20(24)26-12(2)3)27-18(16)21-15(22)11-14-9-7-6-8-10-14/h6-10,12H,5,11H2,1-4H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.472 g/mol  logS: -5.43983  SlogP: 3.97959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841045  Sterimol/B1: 2.53017  Sterimol/B2: 2.6373  Sterimol/B3: 4.96692
  Sterimol/B4: 12.4927  Sterimol/L: 15.5854 
 
 Surface and Volume Properties
  Accessible surface: 702.544  Positive charged surface: 435.31  Negative charged surface: 267.234  Volume: 367
  Hydrophobic surface: 556.471  Hydrophilic surface: 146.073
 
 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.