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CHEMDIV-ZINC02689535

 MMsINC code: MMs00884292
Type: Neutral
Formula: C15H13NO6S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1cc2OCCOc2cc1
InChI:   InChI=1/C15H13NO6S/c17-15(18)10-1-3-11(4-2-10)16-23(19,20)12-5-6-13-14(9-12)22-8-7-21-13/h1-6,9,16H,7-8H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.336 g/mol  logS: -3.26572  SlogP: 1.9568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14512  Sterimol/B1: 2.51023  Sterimol/B2: 3.93292  Sterimol/B3: 5.41283
  Sterimol/B4: 6.3435  Sterimol/L: 14.2506 
 
 Surface and Volume Properties
  Accessible surface: 522.159  Positive charged surface: 313.374  Negative charged surface: 208.785  Volume: 276.75
  Hydrophobic surface: 325.722  Hydrophilic surface: 196.437
 
 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


MMs00884293
CHEMDIV-ZINC02689535