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PUBCHEM-ZINC06126203

 MMsINC code: MMs03550128
Type: Neutral
Formula: C8H9NO4S
SMILES:   s1ccc(NC(OC)=O)c1C(OC)=O
InChI:   InChI=1/C8H9NO4S/c1-12-7(10)6-5(3-4-14-6)9-8(11)13-2/h3-4H,1-2H3,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.229 g/mol  logS: -1.85219  SlogP: 1.713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155013  Sterimol/B1: 2.40363  Sterimol/B2: 2.41953  Sterimol/B3: 2.57917
  Sterimol/B4: 6.89294  Sterimol/L: 13.1024 
 
 Surface and Volume Properties
  Accessible surface: 403.666  Positive charged surface: 265.739  Negative charged surface: 137.927  Volume: 180.25
  Hydrophobic surface: 312.215  Hydrophilic surface: 91.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.