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NCID-ZINC04886887

 MMsINC code: MMs02412309
Type: Neutral
Formula: C7H7NO2S
SMILES:   S(=O)=Nc1ccc(OC)cc1
InChI:   InChI=1/C7H7NO2S/c1-10-7-4-2-6(3-5-7)8-11-9/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.204 g/mol  logS: -2.15924  SlogP: 2.0435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137521  Sterimol/B1: 2.37426  Sterimol/B2: 2.37486  Sterimol/B3: 3.19817
  Sterimol/B4: 4.63016  Sterimol/L: 12.7596 
 
 Surface and Volume Properties
  Accessible surface: 348.905  Positive charged surface: 213.415  Negative charged surface: 135.49  Volume: 149.375
  Hydrophobic surface: 223.752  Hydrophilic surface: 125.153
 
 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.