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PEAKDALE-ZINC01496400

 MMsINC code: MMs02610005
Type: Neutral
Formula: C13H12N2O3S
SMILES:   S(c1ccccc1C=O)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C13H12N2O3S/c1-17-11-7-12(18-2)15-13(14-11)19-10-6-4-3-5-9(10)8-16/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.316 g/mol  logS: -4.46413  SlogP: 2.4575  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15316  Sterimol/B1: 2.49347  Sterimol/B2: 4.05017  Sterimol/B3: 4.85792
  Sterimol/B4: 7.08073  Sterimol/L: 14.1808 
 
 Surface and Volume Properties
  Accessible surface: 469.962  Positive charged surface: 311.564  Negative charged surface: 158.398  Volume: 251.25
  Hydrophobic surface: 336.197  Hydrophilic surface: 133.765
 
 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.