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CHEMSTAR-ZINC00994056

 MMsINC code: MMs01077019
Type: Neutral
Formula: C10H15NO4S
SMILES:   S(=O)(=O)(Nc1cc(OC)ccc1OC)CC
InChI:   InChI=1/C10H15NO4S/c1-4-16(12,13)11-9-7-8(14-2)5-6-10(9)15-3/h5-7,11H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.299 g/mol  logS: -1.65083  SlogP: 1.4654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130391  Sterimol/B1: 2.56201  Sterimol/B2: 4.51094  Sterimol/B3: 4.52922
  Sterimol/B4: 7.15382  Sterimol/L: 11.7603 
 
 Surface and Volume Properties
  Accessible surface: 450.777  Positive charged surface: 318.109  Negative charged surface: 132.667  Volume: 218.875
  Hydrophobic surface: 335.818  Hydrophilic surface: 114.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.