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ENAMINE-ZINC03503075

 MMsINC code: MMs01477737
Type: Neutral
Formula: C20H17FN2O5S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(OCC(=O)NCc1ccc(F)cc1)=O
InChI:   InChI=1/C20H17FN2O5S2/c21-15-9-7-14(8-10-15)12-22-18(24)13-28-20(25)16-4-1-2-5-17(16)23-30(26,27)19-6-3-11-29-19/h1-11,23H,12-13H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.495 g/mol  logS: -5.62891  SlogP: 3.4276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065637  Sterimol/B1: 2.23842  Sterimol/B2: 3.20745  Sterimol/B3: 5.91049
  Sterimol/B4: 8.92113  Sterimol/L: 19.0476 
 
 Surface and Volume Properties
  Accessible surface: 696.635  Positive charged surface: 349.22  Negative charged surface: 347.415  Volume: 378
  Hydrophobic surface: 543.868  Hydrophilic surface: 152.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.