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COMGENEX-ZINC06836905

 MMsINC code: MMs01215368
Type: Neutral
Formula: C19H16N4O2S2
SMILES:   s1c(nnc1SCc1ccccc1C#N)NC(=O)COCc1ccccc1
InChI:   InChI=1/C19H16N4O2S2/c20-10-15-8-4-5-9-16(15)13-26-19-23-22-18(27-19)21-17(24)12-25-11-14-6-2-1-3-7-14/h1-9H,11-13H2,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.495 g/mol  logS: -7.17769  SlogP: 4.39018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401232  Sterimol/B1: 2.39018  Sterimol/B2: 3.77862  Sterimol/B3: 5.28034
  Sterimol/B4: 7.57285  Sterimol/L: 21.8078 
 
 Surface and Volume Properties
  Accessible surface: 695.88  Positive charged surface: 355.075  Negative charged surface: 340.805  Volume: 358.25
  Hydrophobic surface: 481.155  Hydrophilic surface: 214.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.