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ASINEX-ZINC00918571

 MMsINC code: MMs00219981
Type: Neutral
Formula: C26H26N2O6S2
SMILES:   s1cccc1CN(S(=O)(=O)c1cc(ccc1)C(OCC)=O)CC1=Cc2cc(OCC)ccc2NC1=
O
InChI:   InChI=1/C26H26N2O6S2/c1-3-33-21-10-11-24-19(14-21)13-20(25(29)27-24)16-28(17-22-8-6-12-35-22)36(31,32)23-9-5-7-18(15-23)26(30)34-4-2/h5-15H,3-4,16-17H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.634 g/mol  logS: -6.59378  SlogP: 4.8165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670934  Sterimol/B1: 3.54131  Sterimol/B2: 3.99724  Sterimol/B3: 4.86607
  Sterimol/B4: 6.3371  Sterimol/L: 19.5369 
 
 Surface and Volume Properties
  Accessible surface: 704.361  Positive charged surface: 392.976  Negative charged surface: 311.385  Volume: 468
  Hydrophobic surface: 533.528  Hydrophilic surface: 170.833
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.