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NIH-ZINC06577029

 MMsINC code: MMs02541292
Type: Neutral
Formula: C22H24FN3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ccc(F)cc1)c1ccc(OCC)cc1)c1c(noc1C)C
InChI:   InChI=1/C22H24FN3O5S/c1-4-30-20-11-9-19(10-12-20)26(32(28,29)22-15(2)25-31-16(22)3)14-21(27)24-13-17-5-7-18(23)8-6-17/h5-12H,4,13-14H2,1-3H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.514 g/mol  logS: -5.00847  SlogP: 3.60734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675336  Sterimol/B1: 2.1969  Sterimol/B2: 3.89638  Sterimol/B3: 4.13953
  Sterimol/B4: 11.6139  Sterimol/L: 18.6856 
 
 Surface and Volume Properties
  Accessible surface: 719.463  Positive charged surface: 412.412  Negative charged surface: 307.051  Volume: 408.625
  Hydrophobic surface: 583.179  Hydrophilic surface: 136.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.