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PUBCHEM-ZINC03798772

 MMsINC code: MMs03076563
Type: Neutral
Formula: C21H21FN2O4S
SMILES:   S(=O)(=O)(NC1CCc2n(c3c(c2C1)cccc3)CCC(O)=O)c1ccc(F)cc1
InChI:   InChI=1/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.473 g/mol  logS: -3.94744  SlogP: 3.35724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669886  Sterimol/B1: 2.43121  Sterimol/B2: 3.31737  Sterimol/B3: 3.54329
  Sterimol/B4: 10.0977  Sterimol/L: 15.7091 
 
 Surface and Volume Properties
  Accessible surface: 636.662  Positive charged surface: 341.718  Negative charged surface: 289.1  Volume: 367.625
  Hydrophobic surface: 452.915  Hydrophilic surface: 183.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03076564
PUBCHEM-ZINC03798772