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PUBCHEM-ZINC00538278

 MMsINC code: MMs02700701
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6209 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: 0.207872  Sterimol/B1: 2.53305  Sterimol/B2: 5.01575  Sterimol/B3: 5.16603
  Sterimol/B4: 9.56358  Sterimol/L: 14.9253 
 
 Surface and Volume Properties
  Accessible surface: 647.967  Positive charged surface: 347.813  Negative charged surface: 294.311  Volume: 369.25
  Hydrophobic surface: 469.595  Hydrophilic surface: 178.372
 
 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


MMs02700702
PUBCHEM-ZINC00538278