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NCID-ZINC06003790

 MMsINC code: MMs02515097
Type: Neutral
Formula: C19H22N2O6S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)\C=C/c1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H22N2O6S/c1-19(2)15(18(24)25)21-16(23)14(17(21)28-19)20-13(22)8-6-10-5-7-11(26-3)12(9-10)27-4/h5-9,14-15,17H,1-4H3,(H,20,22)(H,24,25)/b8-6-/t14-,15+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.459 g/mol  logS: -4.02472  SlogP: 1.3487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856721  Sterimol/B1: 2.64021  Sterimol/B2: 3.73164  Sterimol/B3: 5.83212
  Sterimol/B4: 6.18947  Sterimol/L: 17.7321 
 
 Surface and Volume Properties
  Accessible surface: 636.582  Positive charged surface: 386.26  Negative charged surface: 221.811  Volume: 360
  Hydrophobic surface: 419.142  Hydrophilic surface: 217.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02515098
NCID-ZINC06003790