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PUBCHEM-ZINC01134379

 MMsINC code: MMs02776716
Type: Neutral
Formula: C12H9NO5S
SMILES:   S1\C(=C\c2cc3OCOc3cc2OC)\C(=O)NC1=O
InChI:   InChI=1/C12H9NO5S/c1-16-7-4-9-8(17-5-18-9)2-6(7)3-10-11(14)13-12(15)19-10/h2-4H,5H2,1H3,(H,13,14,15)/b10-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.272 g/mol  logS: -3.09614  SlogP: 1.7478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600697  Sterimol/B1: 2.49507  Sterimol/B2: 2.5561  Sterimol/B3: 3.47782
  Sterimol/B4: 8.49944  Sterimol/L: 13.0317 
 
 Surface and Volume Properties
  Accessible surface: 456.554  Positive charged surface: 283.284  Negative charged surface: 173.27  Volume: 226.25
  Hydrophobic surface: 233.262  Hydrophilic surface: 223.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.