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ASINEX-ZINC00137087

 MMsINC code: MMs00081182
Type: Neutral
Formula: C13H14N2OS
SMILES:   s1cc(nc1N1CCOCC1)-c1ccccc1
InChI:   InChI=1/C13H14N2OS/c1-2-4-11(5-3-1)12-10-17-13(14-12)15-6-8-16-9-7-15/h1-5,10H,6-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -3.47032  SlogP: 2.6467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287274  Sterimol/B1: 2.88816  Sterimol/B2: 3.22799  Sterimol/B3: 3.32846
  Sterimol/B4: 5.4614  Sterimol/L: 14.5732 
 
 Surface and Volume Properties
  Accessible surface: 462.661  Positive charged surface: 294.233  Negative charged surface: 168.428  Volume: 234.625
  Hydrophobic surface: 424.474  Hydrophilic surface: 38.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.