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ASINEX-ZINC00914597

 MMsINC code: MMs00217636
Type: Neutral
Formula: C22H24N2O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2C)C)CCO)c1cc(ccc1)C(OC)=O
InChI:   InChI=1/C22H24N2O6S/c1-14-9-15(2)19-12-17(21(26)23-20(19)10-14)13-24(7-8-25)31(28,29)18-6-4-5-16(11-18)22(27)30-3/h4-6,9-12,25H,7-8,13H2,1-3H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.508 g/mol  logS: -5.05971  SlogP: 2.10874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149264  Sterimol/B1: 2.17425  Sterimol/B2: 4.27303  Sterimol/B3: 4.58213
  Sterimol/B4: 10.5509  Sterimol/L: 14.7947 
 
 Surface and Volume Properties
  Accessible surface: 635.305  Positive charged surface: 416.352  Negative charged surface: 218.953  Volume: 399.875
  Hydrophobic surface: 457.913  Hydrophilic surface: 177.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.