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ASINEX-ZINC00918569

 MMsINC code: MMs00219980
Type: Neutral
Formula: C25H24N2O6S2
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(cc1)C(OC)=O)CC1=Cc2cc(OCC)ccc2NC1=O
InChI:   InChI=1/C25H24N2O6S2/c1-3-33-20-8-11-23-18(14-20)13-19(24(28)26-23)15-27(16-21-5-4-12-34-21)35(30,31)22-9-6-17(7-10-22)25(29)32-2/h4-14H,3,15-16H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.607 g/mol  logS: -6.26657  SlogP: 4.4264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770031  Sterimol/B1: 3.38966  Sterimol/B2: 3.52447  Sterimol/B3: 4.95903
  Sterimol/B4: 7.64769  Sterimol/L: 19.5512 
 
 Surface and Volume Properties
  Accessible surface: 716.142  Positive charged surface: 414.019  Negative charged surface: 302.123  Volume: 451.625
  Hydrophobic surface: 540.229  Hydrophilic surface: 175.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.