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ASINEX-ZINC00235764

 MMsINC code: MMs00095671
Type: Neutral
Formula: C13H18N2O3S
SMILES:   s1cccc1CC(=O)N1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C13H18N2O3S/c1-2-18-13(17)15-7-5-14(6-8-15)12(16)10-11-4-3-9-19-11/h3-4,9H,2,5-8,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.364 g/mol  logS: -1.91261  SlogP: 1.59127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442237  Sterimol/B1: 2.1055  Sterimol/B2: 3.26004  Sterimol/B3: 3.97582
  Sterimol/B4: 5.84472  Sterimol/L: 17.5744 
 
 Surface and Volume Properties
  Accessible surface: 526.232  Positive charged surface: 359.945  Negative charged surface: 166.286  Volume: 264.375
  Hydrophobic surface: 440.568  Hydrophilic surface: 85.664
 
 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.