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ASINEX-ZINC00857041

 MMsINC code: MMs00195629
Type: Neutral
Formula: C23H25N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1ccc(OC)cc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C23H25N3O6S/c1-30-19-6-4-18(5-7-19)26(16-23(27)25-15-17-10-12-24-13-11-17)33(28,29)20-8-9-21(31-2)22(14-20)32-3/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)=121.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.534 g/mol  logS: -3.95577  SlogP: 2.8855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761646  Sterimol/B1: 2.41529  Sterimol/B2: 3.91414  Sterimol/B3: 4.52772
  Sterimol/B4: 13.7061  Sterimol/L: 18.2355 
 
 Surface and Volume Properties
  Accessible surface: 759.175  Positive charged surface: 557.474  Negative charged surface: 201.701  Volume: 428.875
  Hydrophobic surface: 628.109  Hydrophilic surface: 131.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.