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PUBCHEM-ZINC02938711

 MMsINC code: MMs02962932
Type: Neutral
Formula: C21H21FN2O5S
SMILES:   S(=O)(=O)(NC(CC(=O)NCc1occc1)c1ccc(OC)cc1)c1ccc(F)cc1
InChI:   InChI=1/C21H21FN2O5S/c1-28-17-8-4-15(5-9-17)20(13-21(25)23-14-18-3-2-12-29-18)24-30(26,27)19-10-6-16(22)7-11-19/h2-12,20,24H,13-14H2,1H3,(H,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.472 g/mol  logS: -4.91008  SlogP: 3.5153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825374  Sterimol/B1: 2.14422  Sterimol/B2: 3.4348  Sterimol/B3: 4.6867
  Sterimol/B4: 8.93116  Sterimol/L: 18.1905 
 
 Surface and Volume Properties
  Accessible surface: 669.168  Positive charged surface: 391.338  Negative charged surface: 277.83  Volume: 381.75
  Hydrophobic surface: 535.959  Hydrophilic surface: 133.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.