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CHEMBRIDGE-ZINC01083225

 MMsINC code: MMs00659582
Type: Neutral
Formula: C11H7NO4S
SMILES:   S1\C(=C/c2cc3OCOc3cc2)\C(=O)NC1=O
InChI:   InChI=1/C11H7NO4S/c13-10-9(17-11(14)12-10)4-6-1-2-7-8(3-6)16-5-15-7/h1-4H,5H2,(H,12,13,14)/b9-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.246 g/mol  logS: -3.04576  SlogP: 1.7392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020281  Sterimol/B1: 2.51387  Sterimol/B2: 2.52027  Sterimol/B3: 3.02833
  Sterimol/B4: 6.49672  Sterimol/L: 12.6896 
 
 Surface and Volume Properties
  Accessible surface: 414.322  Positive charged surface: 217.988  Negative charged surface: 196.334  Volume: 200.75
  Hydrophobic surface: 194.146  Hydrophilic surface: 220.176
 
 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.