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ASINEX-ZINC00934133

 MMsINC code: MMs00226215
Type: Neutral
Formula: C23H22FN5O3S
SMILES:   S(=O)(=O)(N(Cc1cc(OC)ccc1)Cc1ccc(F)cc1)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C23H22FN5O3S/c1-17-12-22(10-11-23(17)29-16-25-26-27-29)33(30,31)28(14-18-6-8-20(24)9-7-18)15-19-4-3-5-21(13-19)32-2/h3-13,16H,14-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.525 g/mol  logS: -5.00852  SlogP: 4.04232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956104  Sterimol/B1: 2.8971  Sterimol/B2: 4.31184  Sterimol/B3: 5.91813
  Sterimol/B4: 6.08557  Sterimol/L: 18.0889 
 
 Surface and Volume Properties
  Accessible surface: 673.483  Positive charged surface: 352.576  Negative charged surface: 287.458  Volume: 416.25
  Hydrophobic surface: 564.186  Hydrophilic surface: 109.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.