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CHEMBLOCK-ZINC04580861

 MMsINC code: MMs00559333
Type: Neutral
Formula: C18H21NO5S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccc(OC(C)C)cc1)c1ccccc1
InChI:   InChI=1/C18H21NO5S/c1-13(2)24-15-10-8-14(9-11-15)17(12-18(20)21)19-25(22,23)16-6-4-3-5-7-16/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.434 g/mol  logS: -3.57332  SlogP: 3.0636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909623  Sterimol/B1: 2.70064  Sterimol/B2: 3.82091  Sterimol/B3: 4.66567
  Sterimol/B4: 6.97017  Sterimol/L: 17.0362 
 
 Surface and Volume Properties
  Accessible surface: 599.738  Positive charged surface: 353.412  Negative charged surface: 246.326  Volume: 332.875
  Hydrophobic surface: 413.038  Hydrophilic surface: 186.7
 
 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


MMs00559334
CHEMBLOCK-ZINC04580861