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ASINEX-ZINC00115908

 MMsINC code: MMs00077343
Type: Neutral
Formula: C11H15NO3S
SMILES:   S(=O)(=O)(C(C)(C)C)c1ccccc1\C=N\O
InChI:   InChI=1/C11H15NO3S/c1-11(2,3)16(14,15)10-7-5-4-6-9(10)8-12-13/h4-8,13H,1-3H3/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.311 g/mol  logS: -2.32853  SlogP: 2.0669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172752  Sterimol/B1: 2.22914  Sterimol/B2: 2.86446  Sterimol/B3: 4.69891
  Sterimol/B4: 7.07356  Sterimol/L: 11.3473 
 
 Surface and Volume Properties
  Accessible surface: 403.66  Positive charged surface: 229.191  Negative charged surface: 174.469  Volume: 217.625
  Hydrophobic surface: 252.281  Hydrophilic surface: 151.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.