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NIH-ZINC04144661

 MMsINC code: MMs02532843
Type: Neutral
Formula: C22H27N3O6S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NCC(OCC(=O)NCc1ccccc1)=O
InChI:   InChI=1/C22H27N3O6S/c1-3-25(4-2)32(29,30)19-12-8-11-18(13-19)22(28)24-15-21(27)31-16-20(26)23-14-17-9-6-5-7-10-17/h5-13H,3-4,14-16H2,1-2H3,(H,23,26)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.539 g/mol  logS: -4.44763  SlogP: 1.5729  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0250567  Sterimol/B1: 2.56405  Sterimol/B2: 3.31182  Sterimol/B3: 5.08798
  Sterimol/B4: 7.16348  Sterimol/L: 25.5101 
 
 Surface and Volume Properties
  Accessible surface: 783.51  Positive charged surface: 472.064  Negative charged surface: 311.446  Volume: 424.375
  Hydrophobic surface: 541.533  Hydrophilic surface: 241.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.