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ASINEX-ZINC00678036

 MMsINC code: MMs00148437
Type: Neutral
Formula: C23H25N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1ccc(cc1)C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C23H25N3O5S/c1-17-6-8-19(9-7-17)26(16-23(27)25-15-18-5-4-12-24-14-18)32(28,29)20-10-11-21(30-2)22(13-20)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)=110.813 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: 0.0818173  Sterimol/B1: 2.02374  Sterimol/B2: 3.00219  Sterimol/B3: 5.29227
  Sterimol/B4: 12.6816  Sterimol/L: 18.582 
 
 Surface and Volume Properties
  Accessible surface: 749.289  Positive charged surface: 521.702  Negative charged surface: 227.587  Volume: 421.125
  Hydrophobic surface: 624.649  Hydrophilic surface: 124.64
 
 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.