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ASINEX-ZINC00812351

 MMsINC code: MMs00175996
Type: Neutral
Formula: C21H20FN3O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1ccc(OC)cc1)c1ccc(F)cc1
InChI:   InChI=1/C21H20FN3O4S/c1-29-19-9-7-18(8-10-19)25(30(27,28)20-11-5-16(22)6-12-20)15-21(26)24-14-17-4-2-3-13-23-17/h2-13H,14-15H2,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.472 g/mol  logS: -4.30291  SlogP: 3.0074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758981  Sterimol/B1: 2.33347  Sterimol/B2: 4.12056  Sterimol/B3: 4.17526
  Sterimol/B4: 12.2167  Sterimol/L: 17.2271 
 
 Surface and Volume Properties
  Accessible surface: 687.122  Positive charged surface: 419.059  Negative charged surface: 268.063  Volume: 381
  Hydrophobic surface: 574.749  Hydrophilic surface: 112.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.