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ENAMINE-ZINC03442686

 MMsINC code: MMs01445177
Type: Neutral
Formula: C22H20FNO6S
SMILES:   S(=O)(=O)(NC(C(OCC1=CC(Oc2c1cc1CCCc1c2)=O)=O)C)c1ccccc1F
InChI:   InChI=1/C22H20FNO6S/c1-13(24-31(27,28)20-8-3-2-7-18(20)23)22(26)29-12-16-11-21(25)30-19-10-15-6-4-5-14(15)9-17(16)19/h2-3,7-11,13,24H,4-6,12H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.467 g/mol  logS: -6.80429  SlogP: 2.52694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199475  Sterimol/B1: 2.42076  Sterimol/B2: 5.12183  Sterimol/B3: 5.30509
  Sterimol/B4: 5.69968  Sterimol/L: 20.4174 
 
 Surface and Volume Properties
  Accessible surface: 680.76  Positive charged surface: 366.096  Negative charged surface: 314.664  Volume: 380.5
  Hydrophobic surface: 483.431  Hydrophilic surface: 197.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.