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CHEMDIV-ZINC07005202

 MMsINC code: MMs01070665
Type: Neutral
Formula: C16H22N2O4S
SMILES:   S(=O)(=O)(NC(C)(C)C)c1cc(ccc1OC)-c1onc(C)c1C
InChI:   InChI=1/C16H22N2O4S/c1-10-11(2)17-22-15(10)12-7-8-13(21-6)14(9-12)23(19,20)18-16(3,4)5/h7-9,18H,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.428 g/mol  logS: -3.77026  SlogP: 3.04384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142614  Sterimol/B1: 2.1037  Sterimol/B2: 5.37594  Sterimol/B3: 5.64848
  Sterimol/B4: 5.96852  Sterimol/L: 14.7543 
 
 Surface and Volume Properties
  Accessible surface: 554.856  Positive charged surface: 351.197  Negative charged surface: 203.659  Volume: 310.625
  Hydrophobic surface: 419.997  Hydrophilic surface: 134.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.