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ASINEX-ZINC04125828

 MMsINC code: MMs00306009
Type: Ionized
Formula: C21H22FN2O4S+
SMILES:   s1cccc1C1N(CC[NH+]2CCOCC2)C(=O)C(O)=C1C(=O)c1ccc(F)cc1
InChI:   InChI=1/C21H21FN2O4S/c22-15-5-3-14(4-6-15)19(25)17-18(16-2-1-13-29-16)24(21(27)20(17)26)8-7-23-9-11-28-12-10-23/h1-6,13,18,26H,7-12H2/p+1/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.481 g/mol  logS: -4.12923  SlogP: 1.4761  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129245  Sterimol/B1: 2.56053  Sterimol/B2: 3.6449  Sterimol/B3: 6.01714
  Sterimol/B4: 8.83206  Sterimol/L: 16.79 
 
 Surface and Volume Properties
  Accessible surface: 638.798  Positive charged surface: 401.333  Negative charged surface: 237.465  Volume: 378.25
  Hydrophobic surface: 496.482  Hydrophilic surface: 142.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs00306003
ASINEX-ZINC04125828