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ASINEX-ZINC04125865

 MMsINC code: MMs00306028
Type: Tautomer
Formula: C21H21FN2O4S
SMILES:   s1cccc1/C(/O)=C\1/C(N(CCN2CCOCC2)C(=O)C/1=O)c1ccccc1F
InChI:   InChI=1/C21H21FN2O4S/c22-15-5-2-1-4-14(15)18-17(19(25)16-6-3-13-29-16)20(26)21(27)24(18)8-7-23-9-11-28-12-10-23/h1-6,13,18,25H,7-12H2/b19-17-/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.473 g/mol  logS: -4.15362  SlogP: 2.7366  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134719  Sterimol/B1: 2.42218  Sterimol/B2: 3.43069  Sterimol/B3: 6.54015
  Sterimol/B4: 7.26453  Sterimol/L: 15.2226 
 
 Surface and Volume Properties
  Accessible surface: 601.022  Positive charged surface: 378.817  Negative charged surface: 222.205  Volume: 368.75
  Hydrophobic surface: 465.759  Hydrophilic surface: 135.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00306025
ASINEX-ZINC04125865