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ASINEX-ZINC00342383

 MMsINC code: MMs00121279
Type: Neutral
Formula: C14H15N3O2S
SMILES:   S(C)c1nc(Nc2ccccc2)c(cn1)C(OCC)=O
InChI:   InChI=1/C14H15N3O2S/c1-3-19-13(18)11-9-15-14(20-2)17-12(11)16-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -4.5514  SlogP: 3.1188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353342  Sterimol/B1: 2.7048  Sterimol/B2: 3.01768  Sterimol/B3: 3.75994
  Sterimol/B4: 8.78684  Sterimol/L: 15.2799 
 
 Surface and Volume Properties
  Accessible surface: 543.009  Positive charged surface: 345.009  Negative charged surface: 198.001  Volume: 271.25
  Hydrophobic surface: 418.997  Hydrophilic surface: 124.012
 
 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.