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CHEMBLOCK-ZINC04580861

 MMsINC code: MMs00559334
Type: Ionized
Formula: C18H20NO5S-
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)/p-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.426 g/mol  logS: -3.83377  SlogP: 1.7289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855303  Sterimol/B1: 3.54708  Sterimol/B2: 4.41129  Sterimol/B3: 4.59048
  Sterimol/B4: 6.89223  Sterimol/L: 16.4785 
 
 Surface and Volume Properties
  Accessible surface: 600.381  Positive charged surface: 328.679  Negative charged surface: 271.701  Volume: 332.5
  Hydrophobic surface: 418.401  Hydrophilic surface: 181.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00559333
CHEMBLOCK-ZINC04580861