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ASINEX-ZINC00866572

 MMsINC code: MMs00199836
Type: Neutral
Formula: C20H23NO4S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)Cc1ccccc1
InChI:   InChI=1/C20H23NO4S/c1-4-24-19(23)17-14-11-20(2,3)25-12-15(14)26-18(17)21-16(22)10-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.473 g/mol  logS: -5.1977  SlogP: 4.22364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702878  Sterimol/B1: 2.50827  Sterimol/B2: 3.00242  Sterimol/B3: 4.78586
  Sterimol/B4: 10.2701  Sterimol/L: 17.3413 
 
 Surface and Volume Properties
  Accessible surface: 656.598  Positive charged surface: 422.208  Negative charged surface: 234.39  Volume: 353.875
  Hydrophobic surface: 514.144  Hydrophilic surface: 142.454
 
 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.