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ASINEX-ZINC00314860

 MMsINC code: MMs00116867
Type: Neutral
Formula: C16H13NO6S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)\C=C\C(O)=O)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C16H13NO6S/c18-15(19)9-4-11-2-1-3-13(10-11)17-24(22,23)14-7-5-12(6-8-14)16(20)21/h1-10,17H,(H,18,19)(H,20,21)/b9-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.347 g/mol  logS: -3.49134  SlogP: 2.2834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158254  Sterimol/B1: 2.509  Sterimol/B2: 3.22135  Sterimol/B3: 5.36558
  Sterimol/B4: 7.81223  Sterimol/L: 14.3034 
 
 Surface and Volume Properties
  Accessible surface: 554.772  Positive charged surface: 272.825  Negative charged surface: 281.947  Volume: 291.875
  Hydrophobic surface: 275.875  Hydrophilic surface: 278.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00116868
ASINEX-ZINC00314860