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ALFAAESAR-ZINC00080609

 MMsINC code: MMs00019491
Type: Neutral
Formula: C12H11NO2S
SMILES:   s1c(cc(N)c1C(OC)=O)-c1ccccc1
InChI:   InChI=1/C12H11NO2S/c1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h2-7H,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.291 g/mol  logS: -3.68934  SlogP: 2.7839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00457489  Sterimol/B1: 2.37473  Sterimol/B2: 2.37537  Sterimol/B3: 2.7174
  Sterimol/B4: 6.27  Sterimol/L: 14.4686 
 
 Surface and Volume Properties
  Accessible surface: 435.987  Positive charged surface: 257.757  Negative charged surface: 178.23  Volume: 218.5
  Hydrophobic surface: 348.636  Hydrophilic surface: 87.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.