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ASINEX-ZINC01378125

 MMsINC code: MMs00251541
Type: Neutral
Formula: C25H20N2O6S
SMILES:   s1cccc1C(=O)N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)Cc1cc2OCOc2cc1
InChI:   InChI=1/C25H20N2O6S/c28-24-17(9-16-10-21-22(11-18(16)26-24)31-6-5-30-21)13-27(25(29)23-2-1-7-34-23)12-15-3-4-19-20(8-15)33-14-32-19/h1-4,7-11H,5-6,12-14H2,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.509 g/mol  logS: -5.83853  SlogP: 4.1925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694845  Sterimol/B1: 2.46183  Sterimol/B2: 3.33334  Sterimol/B3: 5.59338
  Sterimol/B4: 9.77096  Sterimol/L: 19.9334 
 
 Surface and Volume Properties
  Accessible surface: 698.726  Positive charged surface: 447.803  Negative charged surface: 250.923  Volume: 411.375
  Hydrophobic surface: 533.508  Hydrophilic surface: 165.218
 
 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.