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ASINEX-ZINC00146571

MMsINC code: MMs00082431

Type: Neutral
Formula: C10H14N2O3S
SMILES:   s1cc(nc1NC(=O)CC)CC(OCC)=O
InChI:   InChI=1/C10H14N2O3S/c1-3-8(13)12-10-11-7(6-16-10)5-9(14)15-4-2/h6H,3-5H2,1-2H3,(H,11,12,13)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=27.8174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.299 g/mol  logS: -2.1908  SlogP: 1.59717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0259746  Sterimol/B1: 2.62217  Sterimol/B2: 2.90556  Sterimol/B3: 3.46749
  Sterimol/B4: 5.60727  Sterimol/L: 16.4185 
 
 Surface and Volume Properties
  Accessible surface: 483.703  Positive charged surface: 326.784  Negative charged surface: 156.919  Volume: 220.75
  Hydrophobic surface: 333.026  Hydrophilic surface: 150.677
 
 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.