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CHEMBLOCK-ZINC04618988

 MMsINC code: MMs00562529
Type: Neutral
Formula: C18H20ClNO5S
SMILES:   Clc1ccc(S(=O)(=O)NC(CC(O)=O)c2ccc(OC(C)C)cc2)cc1
InChI:   InChI=1/C18H20ClNO5S/c1-12(2)25-15-7-3-13(4-8-15)17(11-18(21)22)20-26(23,24)16-9-5-14(19)6-10-16/h3-10,12,17,20H,11H2,1-2H3,(H,21,22)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.879 g/mol  logS: -4.30761  SlogP: 3.717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162428  Sterimol/B1: 3.4442  Sterimol/B2: 5.27578  Sterimol/B3: 6.32132
  Sterimol/B4: 6.75412  Sterimol/L: 13.9503 
 
 Surface and Volume Properties
  Accessible surface: 634.638  Positive charged surface: 324.955  Negative charged surface: 309.683  Volume: 345.5
  Hydrophobic surface: 434.306  Hydrophilic surface: 200.332
 
 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


MMs00562530
CHEMBLOCK-ZINC04618988