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COMGENEX-ZINC00961716

 MMsINC code: MMs01128112
Type: Neutral
Formula: C17H16N4O3S
SMILES:   s1cc(nc1CN(C(=O)Nc1cc(ccc1)C#N)C1CC1)C(OC)=O
InChI:   InChI=1/C17H16N4O3S/c1-24-16(22)14-10-25-15(20-14)9-21(13-5-6-13)17(23)19-12-4-2-3-11(7-12)8-18/h2-4,7,10,13H,5-6,9H2,1H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1975 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: 0.119175  Sterimol/B1: 2.15552  Sterimol/B2: 3.60382  Sterimol/B3: 4.63281
  Sterimol/B4: 10.5328  Sterimol/L: 15.0032 
 
 Surface and Volume Properties
  Accessible surface: 618.849  Positive charged surface: 374.426  Negative charged surface: 244.423  Volume: 323.75
  Hydrophobic surface: 422.322  Hydrophilic surface: 196.527
 
 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.