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ENAMINE-ZINC03295674

 MMsINC code: MMs01355706
Type: Neutral
Formula: C20H22ClNO8S
SMILES:   Clc1ccc(S(=O)(=O)NC(C(O)C)C(OCC(=O)c2cc(OC)ccc2OC)=O)cc1
InChI:   InChI=1/C20H22ClNO8S/c1-12(23)19(22-31(26,27)15-7-4-13(21)5-8-15)20(25)30-11-17(24)16-10-14(28-2)6-9-18(16)29-3/h4-10,12,19,22-23H,11H2,1-3H3/t12-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.914 g/mol  logS: -4.69  SlogP: 1.811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13538  Sterimol/B1: 2.53322  Sterimol/B2: 4.06839  Sterimol/B3: 6.22419
  Sterimol/B4: 8.80866  Sterimol/L: 16.5844 
 
 Surface and Volume Properties
  Accessible surface: 728.469  Positive charged surface: 428.949  Negative charged surface: 299.52  Volume: 397.5
  Hydrophobic surface: 531.957  Hydrophilic surface: 196.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.