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ASINEX-ZINC00839916

 MMsINC code: MMs00187600
Type: Neutral
Formula: C23H25N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1ccc(cc1)C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C23H25N3O5S/c1-17-4-6-19(7-5-17)26(16-23(27)25-15-18-10-12-24-13-11-18)32(28,29)20-8-9-21(30-2)22(14-20)31-3/h4-14H,15-16H2,1-3H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.535 g/mol  logS: -4.37931  SlogP: 3.18532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814977  Sterimol/B1: 2.01015  Sterimol/B2: 3.02896  Sterimol/B3: 5.23611
  Sterimol/B4: 12.7141  Sterimol/L: 18.1755 
 
 Surface and Volume Properties
  Accessible surface: 749.434  Positive charged surface: 527.118  Negative charged surface: 222.315  Volume: 422.375
  Hydrophobic surface: 625.451  Hydrophilic surface: 123.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.