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CHEMBRIDGE-ZINC00612158

 MMsINC code: MMs00633573
Type: Neutral
Formula: C12H12N2O2S
SMILES:   s1c(C(OC)=O)c(nc1Nc1ccccc1)C
InChI:   InChI=1/C12H12N2O2S/c1-8-10(11(15)16-2)17-12(13-8)14-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.306 g/mol  logS: -3.32461  SlogP: 2.98172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354889  Sterimol/B1: 2.47809  Sterimol/B2: 2.628  Sterimol/B3: 2.96455
  Sterimol/B4: 7.61278  Sterimol/L: 13.5145 
 
 Surface and Volume Properties
  Accessible surface: 466.912  Positive charged surface: 296.193  Negative charged surface: 170.718  Volume: 226.25
  Hydrophobic surface: 386.665  Hydrophilic surface: 80.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.