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NIH-ZINC04119256

 MMsINC code: MMs02532543
Type: Neutral
Formula: C23H27N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1cc(OC)ccc1)c1ccc(OCC)cc1)c1c(noc1C)C
InChI:   InChI=1/C23H27N3O6S/c1-5-31-20-11-9-19(10-12-20)26(33(28,29)23-16(2)25-32-17(23)3)15-22(27)24-14-18-7-6-8-21(13-18)30-4/h6-13H,5,14-15H2,1-4H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.55 g/mol  logS: -4.76387  SlogP: 3.47684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501394  Sterimol/B1: 2.19612  Sterimol/B2: 3.89101  Sterimol/B3: 4.14919
  Sterimol/B4: 11.6167  Sterimol/L: 20.1581 
 
 Surface and Volume Properties
  Accessible surface: 763.573  Positive charged surface: 482.588  Negative charged surface: 280.985  Volume: 432.375
  Hydrophobic surface: 613.905  Hydrophilic surface: 149.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.