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NIH-ZINC06577300

 MMsINC code: MMs02541593
Type: Neutral
Formula: C22H25N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cc(OC)ccc1)c1ccc(OCC)cc1)c1c(noc1C)C
InChI:   InChI=1/C22H25N3O6S/c1-5-30-19-11-9-18(10-12-19)25(32(27,28)22-15(2)24-31-16(22)3)14-21(26)23-17-7-6-8-20(13-17)29-4/h6-13H,5,14H2,1-4H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.523 g/mol  logS: -4.81983  SlogP: 3.53274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815549  Sterimol/B1: 2.17127  Sterimol/B2: 3.96186  Sterimol/B3: 4.48473
  Sterimol/B4: 12.9026  Sterimol/L: 17.5317 
 
 Surface and Volume Properties
  Accessible surface: 725.716  Positive charged surface: 450.607  Negative charged surface: 275.109  Volume: 415.75
  Hydrophobic surface: 586.127  Hydrophilic surface: 139.589
 
 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.