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ALFAAESAR-ZINC04267792

 MMsINC code: MMs00024661
Type: Neutral
Formula: C9H7NO2S
SMILES:   S=C=Nc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C9H7NO2S/c1-12-9(11)7-2-4-8(5-3-7)10-6-13/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.226 g/mol  logS: -2.9502  SlogP: 2.2075  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00937615  Sterimol/B1: 2.37435  Sterimol/B2: 2.37565  Sterimol/B3: 3.75566
  Sterimol/B4: 4.72295  Sterimol/L: 13.4046 
 
 Surface and Volume Properties
  Accessible surface: 391.622  Positive charged surface: 208.64  Negative charged surface: 182.982  Volume: 175
  Hydrophobic surface: 235.147  Hydrophilic surface: 156.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.