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IFLAB-ZINC00132299

 MMsINC code: MMs01974729
Type: Neutral
Formula: C16H14N2O2S2
SMILES:   s1cc(c2c1ncnc2SCC(OCC)=O)-c1ccccc1
InChI:   InChI=1/C16H14N2O2S2/c1-2-20-13(19)9-22-16-14-12(11-6-4-3-5-7-11)8-21-15(14)17-10-18-16/h3-8,10H,2,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.432 g/mol  logS: -7.04709  SlogP: 4.0135  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0405511  Sterimol/B1: 2.82193  Sterimol/B2: 3.37166  Sterimol/B3: 6.0664
  Sterimol/B4: 6.43297  Sterimol/L: 15.7589 
 
 Surface and Volume Properties
  Accessible surface: 553.71  Positive charged surface: 335.362  Negative charged surface: 213.502  Volume: 296.25
  Hydrophobic surface: 417.183  Hydrophilic surface: 136.527
 
 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.