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ASINEX-ZINC04113222

 MMsINC code: MMs00304360
Type: Neutral
Formula: C14H11NO6S
SMILES:   S(=O)(=O)(Nc1cc2OCOc2cc1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C14H11NO6S/c16-14(17)9-1-4-11(5-2-9)22(18,19)15-10-3-6-12-13(7-10)21-8-20-12/h1-7,15H,8H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.309 g/mol  logS: -2.97122  SlogP: 1.9143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153046  Sterimol/B1: 2.74195  Sterimol/B2: 4.952  Sterimol/B3: 5.26921
  Sterimol/B4: 5.37879  Sterimol/L: 13.8132 
 
 Surface and Volume Properties
  Accessible surface: 493.85  Positive charged surface: 272.212  Negative charged surface: 221.639  Volume: 260
  Hydrophobic surface: 263.729  Hydrophilic surface: 230.121
 
 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


MMs00304361
ASINEX-ZINC04113222