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CHEMBLOCK-ZINC03623679

 MMsINC code: MMs00538551
Type: Neutral
Formula: C18H20ClNO5S
SMILES:   Clc1ccc(S(=O)(=O)NC(CC(O)=O)c2ccc(OCCC)cc2)cc1
InChI:   InChI=1/C18H20ClNO5S/c1-2-11-25-15-7-3-13(4-8-15)17(12-18(21)22)20-26(23,24)16-9-5-14(19)6-10-16/h3-10,17,20H,2,11-12H2,1H3,(H,21,22)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.879 g/mol  logS: -4.18217  SlogP: 3.7186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129638  Sterimol/B1: 4.46466  Sterimol/B2: 4.8488  Sterimol/B3: 5.20077
  Sterimol/B4: 7.70254  Sterimol/L: 16.2053 
 
 Surface and Volume Properties
  Accessible surface: 637.452  Positive charged surface: 339.784  Negative charged surface: 297.668  Volume: 348
  Hydrophobic surface: 458.667  Hydrophilic surface: 178.785
 
 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


MMs00538552
CHEMBLOCK-ZINC03623679