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CHEMBRIDGE-ZINC02444538

 MMsINC code: MMs00709238
Type: Neutral
Formula: C18H16N4O2S
SMILES:   s1cccc1C1n2ncnc2NC(=C1C(OCC)=O)c1ccccc1
InChI:   InChI=1/C18H16N4O2S/c1-2-24-17(23)14-15(12-7-4-3-5-8-12)21-18-19-11-20-22(18)16(14)13-9-6-10-25-13/h3-11,16H,2H2,1H3,(H,19,20,21)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.418 g/mol  logS: -5.08324  SlogP: 3.4244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213904  Sterimol/B1: 2.40699  Sterimol/B2: 2.55738  Sterimol/B3: 6.24534
  Sterimol/B4: 10.8932  Sterimol/L: 13.7381 
 
 Surface and Volume Properties
  Accessible surface: 570.89  Positive charged surface: 355.01  Negative charged surface: 215.88  Volume: 319.375
  Hydrophobic surface: 433.099  Hydrophilic surface: 137.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.