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CHEMBLOCK-ZINC04689408

 MMsINC code: MMs00569354
Type: Neutral
Formula: C21H22N2O5S
SMILES:   S(CC(=O)NC(CC(O)=O)c1ccc(OC(C)C)cc1)c1oc2c(n1)cccc2
InChI:   InChI=1/C21H22N2O5S/c1-13(2)27-15-9-7-14(8-10-15)17(11-20(25)26)22-19(24)12-29-21-23-16-5-3-4-6-18(16)28-21/h3-10,13,17H,11-12H2,1-2H3,(H,22,24)(H,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -6.16106  SlogP: 4.1348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365355  Sterimol/B1: 2.17719  Sterimol/B2: 2.51968  Sterimol/B3: 5.14755
  Sterimol/B4: 9.16016  Sterimol/L: 21.6633 
 
 Surface and Volume Properties
  Accessible surface: 715.201  Positive charged surface: 420.622  Negative charged surface: 294.579  Volume: 380.125
  Hydrophobic surface: 466.816  Hydrophilic surface: 248.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00569355
CHEMBLOCK-ZINC04689408