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ENAMINE-ZINC03207920

 MMsINC code: MMs01306623
Type: Neutral
Formula: C20H17FN2O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C=1OC(=O)/C(/N=1)=C/c1ccc(F)cc1
InChI:   InChI=1/C20H17FN2O5S/c21-16-5-1-14(2-6-16)13-18-20(24)28-19(22-18)15-3-7-17(8-4-15)29(25,26)23-9-11-27-12-10-23/h1-8,13H,9-12H2/b18-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.429 g/mol  logS: -5.55703  SlogP: 2.1911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345154  Sterimol/B1: 3.47223  Sterimol/B2: 3.98822  Sterimol/B3: 4.64964
  Sterimol/B4: 6.86379  Sterimol/L: 18.2203 
 
 Surface and Volume Properties
  Accessible surface: 637.524  Positive charged surface: 355.604  Negative charged surface: 281.92  Volume: 355.375
  Hydrophobic surface: 490.624  Hydrophilic surface: 146.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.