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PEAKDALE-ZINC01503332

 MMsINC code: MMs02613164
Type: Neutral
Formula: C14H14N2O2S
SMILES:   S(c1ccccc1C(OC)=O)c1nc(nc(c1)C)C
InChI:   InChI=1/C14H14N2O2S/c1-9-8-13(16-10(2)15-9)19-12-7-5-4-6-11(12)14(17)18-3/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.344 g/mol  logS: -4.13167  SlogP: 3.03124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240198  Sterimol/B1: 3.92419  Sterimol/B2: 4.9009  Sterimol/B3: 5.14186
  Sterimol/B4: 5.80241  Sterimol/L: 13.0195 
 
 Surface and Volume Properties
  Accessible surface: 506.141  Positive charged surface: 329.968  Negative charged surface: 176.173  Volume: 257.375
  Hydrophobic surface: 433.733  Hydrophilic surface: 72.408
 
 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.