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CHEMBLOCK-ZINC04581522

 MMsINC code: MMs00559696
Type: Ionized
Formula: C18H20NO5S-
SMILES:   S(=O)(=O)(NC(CC(=O)[O-])c1ccc(OCC)cc1)Cc1ccccc1
InChI:   InChI=1/C18H21NO5S/c1-2-24-16-10-8-15(9-11-16)17(12-18(20)21)19-25(22,23)13-14-6-4-3-5-7-14/h3-11,17,19H,2,12-13H2,1H3,(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)=19.1661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.426 g/mol  logS: -3.4506  SlogP: 1.7479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787066  Sterimol/B1: 2.90425  Sterimol/B2: 3.96231  Sterimol/B3: 4.17398
  Sterimol/B4: 8.98432  Sterimol/L: 17.473 
 
 Surface and Volume Properties
  Accessible surface: 614.464  Positive charged surface: 348.831  Negative charged surface: 265.633  Volume: 333
  Hydrophobic surface: 452.686  Hydrophilic surface: 161.778
 
 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:


MMs00559695
CHEMBLOCK-ZINC04581522