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NIH-ZINC02938694

 MMsINC code: MMs02525037
Type: Neutral
Formula: C23H27FN2O6S
SMILES:   S(=O)(=O)(NC(CC(=O)N1CCC2(OCCO2)CC1)c1ccc(OC)cc1)c1ccc(F)cc1
InChI:   InChI=1/C23H27FN2O6S/c1-30-19-6-2-17(3-7-19)21(25-33(28,29)20-8-4-18(24)5-9-20)16-22(27)26-12-10-23(11-13-26)31-14-15-32-23/h2-9,21,25H,10-16H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.541 g/mol  logS: -4.32708  SlogP: 2.705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964882  Sterimol/B1: 2.14747  Sterimol/B2: 4.22204  Sterimol/B3: 4.42159
  Sterimol/B4: 10.9298  Sterimol/L: 17.8532 
 
 Surface and Volume Properties
  Accessible surface: 715.822  Positive charged surface: 489.938  Negative charged surface: 225.884  Volume: 423.375
  Hydrophobic surface: 617.511  Hydrophilic surface: 98.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.