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ENAMINE-ZINC03488354

 MMsINC code: MMs01469655
Type: Neutral
Formula: C24H24N2O6S
SMILES:   S(=O)(=O)(NC)c1cc(ccc1)C(OC(C(=O)Nc1cc(ccc1OC)C)c1ccccc1)=O
InChI:   InChI=1/C24H24N2O6S/c1-16-12-13-21(31-3)20(14-16)26-23(27)22(17-8-5-4-6-9-17)32-24(28)18-10-7-11-19(15-18)33(29,30)25-2/h4-15,22,25H,1-3H3,(H,26,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.53 g/mol  logS: -5.89322  SlogP: 3.54402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542653  Sterimol/B1: 1.969  Sterimol/B2: 4.44299  Sterimol/B3: 4.48681
  Sterimol/B4: 10.9387  Sterimol/L: 18.7676 
 
 Surface and Volume Properties
  Accessible surface: 765.059  Positive charged surface: 473.139  Negative charged surface: 291.92  Volume: 426
  Hydrophobic surface: 616.539  Hydrophilic surface: 148.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.