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PUBCHEM-ZINC03607652

 MMsINC code: MMs03020605
Type: Neutral
Formula: C11H9NO3S
SMILES:   s1ccnc1-c1cc(C(O)=O)c(OC)cc1
InChI:   InChI=1/C11H9NO3S/c1-15-9-3-2-7(6-8(9)11(13)14)10-12-4-5-16-10/h2-6H,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.263 g/mol  logS: -2.95995  SlogP: 2.5169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00670307  Sterimol/B1: 2.30876  Sterimol/B2: 2.37317  Sterimol/B3: 2.37595
  Sterimol/B4: 7.08934  Sterimol/L: 13.7665 
 
 Surface and Volume Properties
  Accessible surface: 430.278  Positive charged surface: 269.358  Negative charged surface: 160.92  Volume: 204.125
  Hydrophobic surface: 318.315  Hydrophilic surface: 111.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03020606
PUBCHEM-ZINC03607652