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ASINEX-ZINC04125828

 MMsINC code: MMs00306006
Type: Tautomer
Formula: C21H21FN2O4S
SMILES:   s1cccc1C\1N(CCN2CCOCC2)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/b19-17-/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=113.857 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: 0.130994  Sterimol/B1: 2.73378  Sterimol/B2: 3.50005  Sterimol/B3: 5.56699
  Sterimol/B4: 8.19538  Sterimol/L: 15.2007 
 
 Surface and Volume Properties
  Accessible surface: 606.173  Positive charged surface: 383.984  Negative charged surface: 222.19  Volume: 369.5
  Hydrophobic surface: 472.68  Hydrophilic surface: 133.493
 
 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:


MMs00306003
ASINEX-ZINC04125828