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ASINEX-ZINC02476425

 MMsINC code: MMs00272496
Type: Neutral
Formula: C10H14N2O2S
SMILES:   s1cc(nc1NCC=C)CC(OCC)=O
InChI:   InChI=1/C10H14N2O2S/c1-3-5-11-10-12-8(7-15-10)6-9(13)14-4-2/h3,7H,1,4-6H2,2H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.3 g/mol  logS: -2.07227  SlogP: 1.84657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0346731  Sterimol/B1: 2.69577  Sterimol/B2: 2.96878  Sterimol/B3: 3.07223
  Sterimol/B4: 6.22323  Sterimol/L: 15.6005 
 
 Surface and Volume Properties
  Accessible surface: 476.838  Positive charged surface: 304.884  Negative charged surface: 171.955  Volume: 217
  Hydrophobic surface: 315.008  Hydrophilic surface: 161.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.