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ASINEX-ZINC00347976

 MMsINC code: MMs00122075
Type: Neutral
Formula: C14H16N2O2S
SMILES:   S(=O)(=O)(Nc1cc(C)c(N)cc1C)c1ccccc1
InChI:   InChI=1/C14H16N2O2S/c1-10-9-14(11(2)8-13(10)15)16-19(17,18)12-6-4-3-5-7-12/h3-9,16H,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -3.08854  SlogP: 2.68644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269111  Sterimol/B1: 2.27474  Sterimol/B2: 3.23232  Sterimol/B3: 5.2836
  Sterimol/B4: 7.64256  Sterimol/L: 12.1201 
 
 Surface and Volume Properties
  Accessible surface: 477.183  Positive charged surface: 264.49  Negative charged surface: 212.693  Volume: 256.5
  Hydrophobic surface: 350.572  Hydrophilic surface: 126.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.