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CHEMDIV-ZINC02061450

 MMsINC code: MMs00870174
Type: Neutral
Formula: C21H21NO4S
SMILES:   S(=O)(=O)(Nc1cc2c3c(oc2cc1)CC(CC3=O)(C)C)c1ccc(cc1)C
InChI:   InChI=1/C21H21NO4S/c1-13-4-7-15(8-5-13)27(24,25)22-14-6-9-18-16(10-14)20-17(23)11-21(2,3)12-19(20)26-18/h4-10,22H,11-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.468 g/mol  logS: -6.7218  SlogP: 4.69709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107836  Sterimol/B1: 2.05698  Sterimol/B2: 3.77135  Sterimol/B3: 4.70484
  Sterimol/B4: 8.2975  Sterimol/L: 15.617 
 
 Surface and Volume Properties
  Accessible surface: 620.5  Positive charged surface: 349.329  Negative charged surface: 266.169  Volume: 349.875
  Hydrophobic surface: 458.426  Hydrophilic surface: 162.074
 
 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.