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AURORAFEINCHEMIE-ZINC06667259

 MMsINC code: MMs00479766
Type: Neutral
Formula: C13H12N2O2S
SMILES:   s1c2c(nc1N\C=C\1/CC(OC/1=O)C)cccc2
InChI:   InChI=1/C13H12N2O2S/c1-8-6-9(12(16)17-8)7-14-13-15-10-4-2-3-5-11(10)18-13/h2-5,7-8H,6H2,1H3,(H,14,15)/b9-7-/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.317 g/mol  logS: -3.51649  SlogP: 2.9275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277526  Sterimol/B1: 2.07  Sterimol/B2: 3.98899  Sterimol/B3: 4.09657
  Sterimol/B4: 4.27287  Sterimol/L: 15.6926 
 
 Surface and Volume Properties
  Accessible surface: 469.614  Positive charged surface: 258.598  Negative charged surface: 211.016  Volume: 235
  Hydrophobic surface: 338.682  Hydrophilic surface: 130.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00479767
AURORAFEINCHEMIE-ZINC06667259