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COMGENEX-ZINC00961738

MMsINC code: MMs01128128

Type: Neutral
Formula: C17H16N4O3S
SMILES:   s1cc(nc1CN(C(=O)Nc1ccc(cc1)C#N)C1CC1)C(OC)=O
InChI:   InChI=1/C17H16N4O3S/c1-24-16(22)14-10-25-15(20-14)9-21(13-6-7-13)17(23)19-12-4-2-11(8-18)3-5-12/h2-5,10,13H,6-7,9H2,1H3,(H,19,23)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.9361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.406 g/mol  logS: -3.22951  SlogP: 3.26428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103529  Sterimol/B1: 2.08018  Sterimol/B2: 3.5624  Sterimol/B3: 3.66211
  Sterimol/B4: 11.2358  Sterimol/L: 14.9918 
 
 Surface and Volume Properties
  Accessible surface: 616.123  Positive charged surface: 372.039  Negative charged surface: 244.084  Volume: 325.5
  Hydrophobic surface: 418.59  Hydrophilic surface: 197.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.