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NIH-ZINC06552386

 MMsINC code: MMs02540522
Type: Neutral
Formula: C22H30FN3O4S
SMILES:   S(=O)(CC(=O)N(CC(=O)NC1CCCC1)C1CCCC1)CC(=O)Nc1ccc(F)cc1
InChI:   InChI=1/C22H30FN3O4S/c23-16-9-11-18(12-10-16)25-21(28)14-31(30)15-22(29)26(19-7-3-4-8-19)13-20(27)24-17-5-1-2-6-17/h9-12,17,19H,1-8,13-15H2,(H,24,27)(H,25,28)/t31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.563 g/mol  logS: -4.29359  SlogP: 2.3429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409821  Sterimol/B1: 2.83352  Sterimol/B2: 4.54403  Sterimol/B3: 4.60246
  Sterimol/B4: 6.71046  Sterimol/L: 22.1794 
 
 Surface and Volume Properties
  Accessible surface: 737.167  Positive charged surface: 485.571  Negative charged surface: 251.596  Volume: 418.375
  Hydrophobic surface: 612.99  Hydrophilic surface: 124.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.