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CHEMBRIDGE-ZINC02889475

 MMsINC code: MMs00736356
Type: Neutral
Formula: C16H14N4O2S
SMILES:   S(CC(=O)c1ccc(Oc2ccccc2)cc1)c1nc([nH]n1)N
InChI:   InChI=1/C16H14N4O2S/c17-15-18-16(20-19-15)23-10-14(21)11-6-8-13(9-7-11)22-12-4-2-1-3-5-12/h1-9H,10H2,(H3,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.38 g/mol  logS: -5.8111  SlogP: 3.1542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384084  Sterimol/B1: 2.097  Sterimol/B2: 2.8329  Sterimol/B3: 4.45194
  Sterimol/B4: 6.34397  Sterimol/L: 19.641 
 
 Surface and Volume Properties
  Accessible surface: 577.187  Positive charged surface: 328.53  Negative charged surface: 248.657  Volume: 292.875
  Hydrophobic surface: 340.574  Hydrophilic surface: 236.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.