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ASINEX-ZINC00035390

 MMsINC code: MMs00061308
Type: Neutral
Formula: C17H20N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccccc1OC)c1ccccc1
InChI:   InChI=1/C17H20N2O3S/c1-22-17-10-6-5-9-16(17)18-11-13-19(14-12-18)23(20,21)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.424 g/mol  logS: -3.21941  SlogP: 2.2061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894936  Sterimol/B1: 2.43887  Sterimol/B2: 3.60136  Sterimol/B3: 3.70819
  Sterimol/B4: 7.40285  Sterimol/L: 16.5645 
 
 Surface and Volume Properties
  Accessible surface: 568.516  Positive charged surface: 371.97  Negative charged surface: 196.546  Volume: 310.5
  Hydrophobic surface: 500.247  Hydrophilic surface: 68.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.