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ENAMINE-ZINC03220263

 MMsINC code: MMs01312950
Type: Neutral
Formula: C19H15FN2O6S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(O)c(cc1)C(OCC(=O)Nc1ccc(F)cc1)=O
InChI:   InChI=1/C19H15FN2O6S2/c20-12-3-5-13(6-4-12)21-17(24)11-28-19(25)15-8-7-14(10-16(15)23)22-30(26,27)18-2-1-9-29-18/h1-10,22-23H,11H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.467 g/mol  logS: -5.32292  SlogP: 3.1891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757581  Sterimol/B1: 2.57134  Sterimol/B2: 2.82801  Sterimol/B3: 6.11197
  Sterimol/B4: 7.38628  Sterimol/L: 19.3463 
 
 Surface and Volume Properties
  Accessible surface: 677.992  Positive charged surface: 340.099  Negative charged surface: 337.893  Volume: 367
  Hydrophobic surface: 474.541  Hydrophilic surface: 203.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.