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PUBCHEM-ZINC06230279

 MMsINC code: MMs03625225
Type: Neutral
Formula: C17H18N2O6S
SMILES:   S1(=O)(=O)CC(NC(=O)COC(=O)/C(=C\c2ccc(OC)cc2)/C#N)CC1
InChI:   InChI=1/C17H18N2O6S/c1-24-15-4-2-12(3-5-15)8-13(9-18)17(21)25-10-16(20)19-14-6-7-26(22,23)11-14/h2-5,8,14H,6-7,10-11H2,1H3,(H,19,20)/b13-8-/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.405 g/mol  logS: -3.34412  SlogP: 0.448684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332758  Sterimol/B1: 2.49387  Sterimol/B2: 3.30588  Sterimol/B3: 3.78511
  Sterimol/B4: 9.52699  Sterimol/L: 18.7342 
 
 Surface and Volume Properties
  Accessible surface: 635.72  Positive charged surface: 385.639  Negative charged surface: 250.081  Volume: 329
  Hydrophobic surface: 414.152  Hydrophilic surface: 221.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.