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CHEMBLOCK-ZINC00139802

 MMsINC code: MMs00501250
Type: Neutral
Formula: C15H15NO5S
SMILES:   s1cccc1C(=O)Nc1cc(OC)c(OC)cc1C(OC)=O
InChI:   InChI=1/C15H15NO5S/c1-19-11-7-9(15(18)21-3)10(8-12(11)20-2)16-14(17)13-5-4-6-22-13/h4-8H,1-3H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.353 g/mol  logS: -3.64403  SlogP: 2.8042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271378  Sterimol/B1: 2.56109  Sterimol/B2: 3.20758  Sterimol/B3: 6.27772
  Sterimol/B4: 7.02275  Sterimol/L: 15.8301 
 
 Surface and Volume Properties
  Accessible surface: 557.284  Positive charged surface: 384.6  Negative charged surface: 172.684  Volume: 285.75
  Hydrophobic surface: 481.013  Hydrophilic surface: 76.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.