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PUBCHEM-ZINC02611538

 MMsINC code: MMs02906994
Type: Neutral
Formula: C14H16N2O2S
SMILES:   S(CCOc1ccc(OC)cc1)c1ncnc(c1)C
InChI:   InChI=1/C14H16N2O2S/c1-11-9-14(16-10-15-11)19-8-7-18-13-5-3-12(17-2)4-6-13/h3-6,9-10H,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -3.82889  SlogP: 2.96472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.007322  Sterimol/B1: 2.37664  Sterimol/B2: 2.49668  Sterimol/B3: 2.51202
  Sterimol/B4: 5.40736  Sterimol/L: 19.3008 
 
 Surface and Volume Properties
  Accessible surface: 540.541  Positive charged surface: 372.175  Negative charged surface: 168.365  Volume: 264.625
  Hydrophobic surface: 431.858  Hydrophilic surface: 108.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.