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ENAMINE-ZINC03434541

MMsINC code: MMs01439743

Type: Neutral
Formula: C22H20FNO4S
SMILES:   S(Oc1ccccc1C(=O)NCc1ccc(F)cc1)(=O)(=O)c1cc(ccc1C)C
InChI:   InChI=1/C22H20FNO4S/c1-15-7-8-16(2)21(13-15)29(26,27)28-20-6-4-3-5-19(20)22(25)24-14-17-9-11-18(23)12-10-17/h3-13H,14H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.469 g/mol  logS: -6.32561  SlogP: 4.40664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718358  Sterimol/B1: 2.85797  Sterimol/B2: 3.16658  Sterimol/B3: 5.17732
  Sterimol/B4: 6.90319  Sterimol/L: 18.9665 
 
 Surface and Volume Properties
  Accessible surface: 658.171  Positive charged surface: 345.539  Negative charged surface: 312.632  Volume: 367.5
  Hydrophobic surface: 574.246  Hydrophilic surface: 83.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1

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Ions/Tautomers related molecules: no related molecules available.