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NIH-ZINC04167199

 MMsINC code: MMs02533059
Type: Neutral
Formula: C22H32N4O6S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)NC(=O)NC1CCCCC1)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C22H32N4O6S/c1-2-32-21(28)17-8-10-19(11-9-17)33(30,31)26-14-12-25(13-15-26)16-20(27)24-22(29)23-18-6-4-3-5-7-18/h8-11,18H,2-7,12-16H2,1H3,(H2,23,24,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.586 g/mol  logS: -3.92635  SlogP: 1.3281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601868  Sterimol/B1: 2.48874  Sterimol/B2: 3.01967  Sterimol/B3: 5.63701
  Sterimol/B4: 10.1569  Sterimol/L: 22.0581 
 
 Surface and Volume Properties
  Accessible surface: 789.241  Positive charged surface: 566.685  Negative charged surface: 222.555  Volume: 441.25
  Hydrophobic surface: 580.516  Hydrophilic surface: 208.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02533060
NIH-ZINC04167199