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PUBCHEM-ZINC05900965

 MMsINC code: MMs03436089
Type: Neutral
Formula: C13H14N2O2S
SMILES:   S(CC)C1=NC(=O)/C(/N1)=C/c1ccc(OC)cc1
InChI:   InChI=1/C13H14N2O2S/c1-3-18-13-14-11(12(16)15-13)8-9-4-6-10(17-2)7-5-9/h4-8H,3H2,1-2H3,(H,14,15,16)/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -4.15873  SlogP: 2.275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223292  Sterimol/B1: 2.60013  Sterimol/B2: 2.83774  Sterimol/B3: 3.08762
  Sterimol/B4: 5.50581  Sterimol/L: 16.4693 
 
 Surface and Volume Properties
  Accessible surface: 493.924  Positive charged surface: 327.928  Negative charged surface: 165.995  Volume: 244.625
  Hydrophobic surface: 344.737  Hydrophilic surface: 149.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.