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ASINEX-ZINC00029356

 MMsINC code: MMs00059751
Type: Neutral
Formula: C15H13NO5S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O
InChI:   InChI=1/C15H13NO5S/c1-20-14(18)9-5-6-10(15(19)21-2)11(8-9)16-13(17)12-4-3-7-22-12/h3-8H,1-2H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.337 g/mol  logS: -3.925  SlogP: 2.5736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220743  Sterimol/B1: 2.65566  Sterimol/B2: 3.04557  Sterimol/B3: 3.45013
  Sterimol/B4: 9.09871  Sterimol/L: 16.3347 
 
 Surface and Volume Properties
  Accessible surface: 545.17  Positive charged surface: 341.807  Negative charged surface: 203.363  Volume: 278.875
  Hydrophobic surface: 445.422  Hydrophilic surface: 99.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.