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ASINEX-ZINC00812751

 MMsINC code: MMs00176224
Type: Neutral
Formula: C19H19N3O5S
SMILES:   s1c2N=CN(CC(=O)Nc3ccccc3OC)C(=O)c2c(C)c1C(OCC)=O
InChI:   InChI=1/C19H19N3O5S/c1-4-27-19(25)16-11(2)15-17(28-16)20-10-22(18(15)24)9-14(23)21-12-7-5-6-8-13(12)26-3/h5-8,10H,4,9H2,1-3H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.443 g/mol  logS: -5.01589  SlogP: 2.99612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432393  Sterimol/B1: 2.56701  Sterimol/B2: 4.67214  Sterimol/B3: 4.83565
  Sterimol/B4: 5.54896  Sterimol/L: 21.2255 
 
 Surface and Volume Properties
  Accessible surface: 673.32  Positive charged surface: 436.979  Negative charged surface: 236.341  Volume: 356.625
  Hydrophobic surface: 511.85  Hydrophilic surface: 161.47
 
 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.