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PUBCHEM-ZINC01842423

 MMsINC code: MMs02822222
Type: Neutral
Formula: C9H11NO5S
SMILES:   S(=O)(=O)(N)c1ccc(OC)cc1C(OC)=O
InChI:   InChI=1/C9H11NO5S/c1-14-6-3-4-8(16(10,12)13)7(5-6)9(11)15-2/h3-5H,1-2H3,(H2,10,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.255 g/mol  logS: -2.0436  SlogP: 0.1292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523834  Sterimol/B1: 2.91251  Sterimol/B2: 3.47719  Sterimol/B3: 3.98733
  Sterimol/B4: 6.39587  Sterimol/L: 11.9472 
 
 Surface and Volume Properties
  Accessible surface: 426.335  Positive charged surface: 294.008  Negative charged surface: 132.328  Volume: 201.75
  Hydrophobic surface: 277.148  Hydrophilic surface: 149.187
 
 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.