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PUBCHEM-ZINC00352063

 MMsINC code: MMs02661264
Type: Neutral
Formula: C11H18N2O3S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(OCC)nc1
InChI:   InChI=1/C11H18N2O3S/c1-4-13(5-2)17(14,15)10-7-8-11(12-9-10)16-6-3/h7-9H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.342 g/mol  logS: -1.38357  SlogP: 1.5108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775543  Sterimol/B1: 2.558  Sterimol/B2: 2.56947  Sterimol/B3: 5.04092
  Sterimol/B4: 6.37289  Sterimol/L: 14.8625 
 
 Surface and Volume Properties
  Accessible surface: 481.415  Positive charged surface: 320.548  Negative charged surface: 160.867  Volume: 245.875
  Hydrophobic surface: 340.092  Hydrophilic surface: 141.323
 
 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.