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NIH-ZINC04076908

 MMsINC code: MMs02530224
Type: Neutral
Formula: C21H28N2O6S
SMILES:   S(=O)(=O)(NC(CC(=O)NCCCOC)c1ccc(OC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C21H28N2O6S/c1-27-14-4-13-22-21(24)15-20(16-5-7-17(28-2)8-6-16)23-30(25,26)19-11-9-18(29-3)10-12-19/h5-12,20,23H,4,13-15H2,1-3H3,(H,22,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.529 g/mol  logS: -3.49042  SlogP: 2.3617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899569  Sterimol/B1: 2.39737  Sterimol/B2: 3.9839  Sterimol/B3: 5.39568
  Sterimol/B4: 10.6212  Sterimol/L: 19.8839 
 
 Surface and Volume Properties
  Accessible surface: 733.67  Positive charged surface: 548.453  Negative charged surface: 185.217  Volume: 408.75
  Hydrophobic surface: 612.044  Hydrophilic surface: 121.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.