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ASINEX-ZINC00918316

 MMsINC code: MMs00219810
Type: Neutral
Formula: C21H22N2O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CCO)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C21H22N2O6S/c1-14(25)15-3-6-19(7-4-15)30(27,28)23(9-10-24)13-17-11-16-12-18(29-2)5-8-20(16)22-21(17)26/h3-8,11-12,24H,9-10,13H2,1-2H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.481 g/mol  logS: -4.09279  SlogP: 1.9165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152022  Sterimol/B1: 2.47174  Sterimol/B2: 2.55618  Sterimol/B3: 5.62067
  Sterimol/B4: 11.1108  Sterimol/L: 15.81 
 
 Surface and Volume Properties
  Accessible surface: 648.58  Positive charged surface: 424.572  Negative charged surface: 224.007  Volume: 383.375
  Hydrophobic surface: 463.645  Hydrophilic surface: 184.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.