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NIH-ZINC04101193

 MMsINC code: MMs02531288
Type: Neutral
Formula: C23H27N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ccc(OC)cc1)c1ccc(OCC)cc1)c1c(noc1C)C
InChI:   InChI=1/C23H27N3O6S/c1-5-31-21-12-8-19(9-13-21)26(33(28,29)23-16(2)25-32-17(23)3)15-22(27)24-14-18-6-10-20(30-4)11-7-18/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)=105.113 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: 0.0506726  Sterimol/B1: 2.18397  Sterimol/B2: 3.84787  Sterimol/B3: 4.20647
  Sterimol/B4: 11.7352  Sterimol/L: 20.5345 
 
 Surface and Volume Properties
  Accessible surface: 766.304  Positive charged surface: 485.199  Negative charged surface: 281.105  Volume: 433.625
  Hydrophobic surface: 616.938  Hydrophilic surface: 149.366
 
 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.