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ASINEX-ZINC00224475

 MMsINC code: MMs00094118
Type: Neutral
Formula: C13H18N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C)c1ccc(OC)cc1
InChI:   InChI=1/C13H18N2O4S/c1-11(16)14-7-9-15(10-8-14)20(17,18)13-5-3-12(19-2)4-6-13/h3-6H,7-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.363 g/mol  logS: -1.5716  SlogP: 0.548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866467  Sterimol/B1: 2.22899  Sterimol/B2: 2.85019  Sterimol/B3: 5.3076
  Sterimol/B4: 5.99516  Sterimol/L: 16.0258 
 
 Surface and Volume Properties
  Accessible surface: 506.097  Positive charged surface: 340.009  Negative charged surface: 166.088  Volume: 270.375
  Hydrophobic surface: 403.121  Hydrophilic surface: 102.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.