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CHEMBRIDGE-ZINC01009584

 MMsINC code: MMs00651814
Type: Neutral
Formula: C12H11NO4S
SMILES:   S1\C(=C\c2cc(OC)cc(OC)c2)\C(=O)NC1=O
InChI:   InChI=1/C12H11NO4S/c1-16-8-3-7(4-9(6-8)17-2)5-10-11(14)13-12(15)18-10/h3-6H,1-2H3,(H,13,14,15)/b10-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.289 g/mol  logS: -3.19142  SlogP: 2.0277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049596  Sterimol/B1: 2.56495  Sterimol/B2: 2.56621  Sterimol/B3: 3.21713
  Sterimol/B4: 7.07706  Sterimol/L: 14.5013 
 
 Surface and Volume Properties
  Accessible surface: 465.423  Positive charged surface: 290.812  Negative charged surface: 174.611  Volume: 228
  Hydrophobic surface: 278.985  Hydrophilic surface: 186.438
 
 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.