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ASINEX-ZINC00918123

 MMsINC code: MMs00219697
Type: Neutral
Formula: C25H23N3O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)Cc1cccnc1)c1ccccc1C(OC)=O
InChI:   InChI=1/C25H23N3O6S/c1-33-20-9-10-22-18(13-20)12-19(24(29)27-22)16-28(15-17-6-5-11-26-14-17)35(31,32)23-8-4-3-7-21(23)25(30)34-2/h3-14H,15-16H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.54 g/mol  logS: -4.87455  SlogP: 3.3698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10188  Sterimol/B1: 3.23633  Sterimol/B2: 4.91794  Sterimol/B3: 5.27601
  Sterimol/B4: 8.70905  Sterimol/L: 18.2374 
 
 Surface and Volume Properties
  Accessible surface: 713.345  Positive charged surface: 495.406  Negative charged surface: 217.939  Volume: 439.875
  Hydrophobic surface: 569.562  Hydrophilic surface: 143.783
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.