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ASINEX-ZINC00934082

 MMsINC code: MMs00226183
Type: Neutral
Formula: C23H23N5O4S
SMILES:   S(=O)(=O)(N(Cc1ccc(OC)cc1)Cc1ccccc1)c1cc(OC)c(-n2nnnc2)cc1
InChI:   InChI=1/C23H23N5O4S/c1-31-20-10-8-19(9-11-20)16-27(15-18-6-4-3-5-7-18)33(29,30)21-12-13-22(23(14-21)32-2)28-17-24-25-26-28/h3-14,17H,15-16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.534 g/mol  logS: -4.60345  SlogP: 3.6034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183541  Sterimol/B1: 2.24105  Sterimol/B2: 2.78595  Sterimol/B3: 6.43942
  Sterimol/B4: 9.75751  Sterimol/L: 17.3984 
 
 Surface and Volume Properties
  Accessible surface: 679.941  Positive charged surface: 388.501  Negative charged surface: 258.317  Volume: 423
  Hydrophobic surface: 566.266  Hydrophilic surface: 113.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.