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CHEMDIV-ZINC00752707

 MMsINC code: MMs00858413
Type: Neutral
Formula: C22H23NO4S
SMILES:   S(=O)(=O)(Nc1cc2c3c(oc2cc1)CC(CC3=O)(C)C)c1ccc(cc1)CC
InChI:   InChI=1/C22H23NO4S/c1-4-14-5-8-16(9-6-14)28(25,26)23-15-7-10-19-17(11-15)21-18(24)12-22(2,3)13-20(21)27-19/h5-11,23H,4,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.495 g/mol  logS: -7.23702  SlogP: 4.95104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957359  Sterimol/B1: 2.526  Sterimol/B2: 3.90048  Sterimol/B3: 4.77095
  Sterimol/B4: 8.17665  Sterimol/L: 16.8764 
 
 Surface and Volume Properties
  Accessible surface: 641.156  Positive charged surface: 375.385  Negative charged surface: 260.89  Volume: 367.375
  Hydrophobic surface: 457.781  Hydrophilic surface: 183.375
 
 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.