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PUBCHEM-ZINC05901950

 MMsINC code: MMs03436513
Type: Neutral
Formula: C21H23NO4S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)\C=C/c1ccccc1
InChI:   InChI=1/C21H23NO4S/c1-4-25-20(24)18-15-12-21(2,3)26-13-16(15)27-19(18)22-17(23)11-10-14-8-6-5-7-9-14/h5-11H,4,12-13H2,1-3H3,(H,22,23)/b11-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.484 g/mol  logS: -5.64205  SlogP: 4.69437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061225  Sterimol/B1: 2.42905  Sterimol/B2: 2.58029  Sterimol/B3: 4.68611
  Sterimol/B4: 10.0158  Sterimol/L: 16.1983 
 
 Surface and Volume Properties
  Accessible surface: 662.755  Positive charged surface: 421.585  Negative charged surface: 241.17  Volume: 365.75
  Hydrophobic surface: 531.406  Hydrophilic surface: 131.349
 
 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.