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PUBCHEM-ZINC06065391

 MMsINC code: MMs03519260
Type: Neutral
Formula: C19H22N2O6S
SMILES:   S1(=O)(=O)CC(N(C(=O)COC(=O)/C(=C\c2ccc(OC)cc2)/C#N)CC)CC1
InChI:   InChI=1/C19H22N2O6S/c1-3-21(16-8-9-28(24,25)13-16)18(22)12-27-19(23)15(11-20)10-14-4-6-17(26-2)7-5-14/h4-7,10,16H,3,8-9,12-13H2,1-2H3/b15-10+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.459 g/mol  logS: -3.56534  SlogP: 1.18098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377634  Sterimol/B1: 2.05218  Sterimol/B2: 2.54784  Sterimol/B3: 5.16207
  Sterimol/B4: 8.27645  Sterimol/L: 19.9917 
 
 Surface and Volume Properties
  Accessible surface: 670.034  Positive charged surface: 398.64  Negative charged surface: 271.393  Volume: 364.625
  Hydrophobic surface: 449.331  Hydrophilic surface: 220.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.