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CHEMBRIDGE-ZINC00459870

 MMsINC code: MMs00622451
Type: Neutral
Formula: C14H14N2O2S
SMILES:   S(c1ccc(cc1)C)c1oc(cc1)\C=N\NC(=O)C
InChI:   InChI=1/C14H14N2O2S/c1-10-3-6-13(7-4-10)19-14-8-5-12(18-14)9-15-16-11(2)17/h3-9H,1-2H3,(H,16,17)/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.344 g/mol  logS: -5.15962  SlogP: 3.20922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852603  Sterimol/B1: 1.969  Sterimol/B2: 3.5382  Sterimol/B3: 3.8134
  Sterimol/B4: 9.74785  Sterimol/L: 12.9049 
 
 Surface and Volume Properties
  Accessible surface: 533.426  Positive charged surface: 314.172  Negative charged surface: 219.255  Volume: 261.625
  Hydrophobic surface: 441.149  Hydrophilic surface: 92.277
 
 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.