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ASINEX-ZINC00241774

 MMsINC code: MMs00097425
Type: Neutral
Formula: C11H11NO3S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(OC)ccc1
InChI:   InChI=1/C11H11NO3S2/c1-15-10-5-2-4-9(8-10)12-17(13,14)11-6-3-7-16-11/h2-8,12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.345 g/mol  logS: -3.06211  SlogP: 2.5575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163105  Sterimol/B1: 3.10126  Sterimol/B2: 3.18819  Sterimol/B3: 4.37038
  Sterimol/B4: 5.62545  Sterimol/L: 12.1644 
 
 Surface and Volume Properties
  Accessible surface: 451.909  Positive charged surface: 242.972  Negative charged surface: 208.937  Volume: 225.5
  Hydrophobic surface: 358.963  Hydrophilic surface: 92.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.