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ASINEX-ZINC04092602

 MMsINC code: MMs00302626
Type: Neutral
Formula: C17H19N3O2S
SMILES:   s1cccc1CN1C(=O)CCN=C1Nc1ccc(OCC)cc1
InChI:   InChI=1/C17H19N3O2S/c1-2-22-14-7-5-13(6-8-14)19-17-18-10-9-16(21)20(17)12-15-4-3-11-23-15/h3-8,11H,2,9-10,12H2,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -3.7872  SlogP: 3.6136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882725  Sterimol/B1: 3.26634  Sterimol/B2: 4.49299  Sterimol/B3: 5.14654
  Sterimol/B4: 5.56379  Sterimol/L: 17.0505 
 
 Surface and Volume Properties
  Accessible surface: 587.445  Positive charged surface: 369.107  Negative charged surface: 218.338  Volume: 312
  Hydrophobic surface: 501.282  Hydrophilic surface: 86.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.