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ASINEX-ZINC04125829

 MMsINC code: MMs00306020
Type: Ionized
Formula: C21H22FN2O4S+
SMILES:   s1cccc1C\1N(CC[NH+]2CCOCC2)C(=O)C(=O)/C/1=C(/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/h1-6,13,18,25H,7-12H2/p+1/b19-17-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.481 g/mol  logS: -4.12923  SlogP: 1.3195  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.185812  Sterimol/B1: 2.38874  Sterimol/B2: 5.02486  Sterimol/B3: 5.46768
  Sterimol/B4: 7.91854  Sterimol/L: 15.4717 
 
 Surface and Volume Properties
  Accessible surface: 647.321  Positive charged surface: 404.323  Negative charged surface: 242.997  Volume: 378
  Hydrophobic surface: 492.501  Hydrophilic surface: 154.82
 
 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:


MMs00306013
ASINEX-ZINC04125829