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IFLAB-ZINC02685030

 MMsINC code: MMs01993071
Type: Neutral
Formula: C16H17NO6S
SMILES:   S(=O)(=O)(Nc1cc(OC)ccc1OC)c1cc(C(O)=O)c(cc1)C
InChI:   InChI=1/C16H17NO6S/c1-10-4-6-12(9-13(10)16(18)19)24(20,21)17-14-8-11(22-2)5-7-15(14)23-3/h4-9,17H,1-3H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.379 g/mol  logS: -3.5908  SlogP: 2.51122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274382  Sterimol/B1: 2.60756  Sterimol/B2: 5.48808  Sterimol/B3: 6.01945
  Sterimol/B4: 6.68514  Sterimol/L: 12.5347 
 
 Surface and Volume Properties
  Accessible surface: 547.289  Positive charged surface: 357.785  Negative charged surface: 189.504  Volume: 303.625
  Hydrophobic surface: 382.554  Hydrophilic surface: 164.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01993072
IFLAB-ZINC02685030